C21H21N3O6 thymidine, α- [(1-naphthalenylmethyl) amino]- α -oxo- (ACI)

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Perincian produk

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Perincian bahan

Nombor pendaftaran CAS

1262015-90-6

Sifat fizikal utama	Nilai	Keadaan
Berat molekul	411.41	-
Ketumpatan (diramalkan)	1.460 ± 0.06 g/cm3	Temp: 20 ° C; Tekan: 760 Torr
PKA (diramalkan)	8.23 ± 0.10	Tempatan yang paling berasid: 25 ° C

Nama dan pengenal lain

Senyuman kanonik

O = C1NC (= O) N (C = C1C (= O) NCC2 = CC = CC = 3C = CC = CC32) C4OC (CO) C (O) C4

Tersenyum isomerik

O = c1n (c = c (c (ncc = 2c3 = c (c = cc2) c = cc = c3) = o) c (= o) n1) [c @@ h] 4o [c@h] (c @@ h] (o) c4

Inchi

Inchi = 1S/C21H21N3O6/C25-11-17-16 (26) 8-18 (30-17) 24-10-15 (20 (28) 23-21 (24) 29) 19 (27) 22-9-13-6-3-5-12-2-2-7-14 (12) 7,10,16-18,25-26H, 8-9,11H2, (H, 22,27) (h, 23,28,29)/T16-, 17+, 18+/m0/s1

Kunci Inchi

UUDHOSZAWIHGTB-RCCFBDPRSA-N

3 nama lain untuk bahan ini

α -[(1 -naphthalenylmethyl) amino] -α -oxothymidine (ACI); (Napdu); 87: PN: WO2020081510 SEQID: 87 urutan yang dituntut

Hartanah tersedia
Biologi
Kimia
Ketumpatan
Lipinski
Struktur berkaitan

Biologi

Harta	Nilai	Keadaan	Sumber
Faktor Biokonsentrasi	3.23	pH 1; Temp: 25 ° C.	(1) ACD
Faktor Biokonsentrasi	3.23	pH 2; Temp: 25 ° C.	(1) ACD
Faktor Biokonsentrasi	3.23	pH 3; Temp: 25 ° C.	(1) ACD
Faktor Biokonsentrasi	3.23	pH 4; Temp: 25 ° C.	(1) ACD
Faktor Biokonsentrasi	3.23	pH 5; Temp: 25 ° C.	(1) ACD
Faktor Biokonsentrasi	3.19	pH 6; Temp: 25 ° C.	(1) ACD
Faktor Biokonsentrasi	2.85	pH 7; Temp: 25 ° C.	(1) ACD
Faktor Biokonsentrasi	1.40	pH 8; Temp: 25 ° C.	(1) ACD
Faktor Biokonsentrasi	1.0	pH 9; Temp: 25 ° C.	(1) ACD
Faktor Biokonsentrasi	1.0	pH 10; Temp: 25 ° C.	(1) ACD

Kimia

Sumber Keadaan Nilai Harta

KOC 80.5 pH 1; Temp: 25 ° C (1) ACD

KOC 80.5 pH 2; Temp: 25 ° C (1) ACD

KOC 80.5 pH 3; Temp: 25 ° C (1) ACD

KOC 80.5 pH 4; Temp: 25 ° C (1) ACD

KOC 80.4 pH 5; Temp: 25 ° C (1) ACD

KOC 79.5 pH 6; Temp: 25 ° C (1) ACD

KOC 71.1 pH 7; Temp: 25 ° C (1) ACD

KOC 34.9 pH 8; Temp: 25 ° C (1) ACD

KOC 6.35 pH 9; Temp: 25 ° C (1) ACD

KOC 1.39 pH 10; Temp: 25 ° C (1) ACD

logd 0.97 pH 1; Temp: 25 ° C (1) ACD

logd 0.97 pH 2; Temp: 25 ° C (1) ACD

Harta	Nilai	Keadaan	Sumber
logd	0.97	pH 3; Temp: 25 ° C.	(1) ACD
logd	0.97	pH 4; Temp: 25 ° C.	(1) ACD
logd	0.97	pH 5; Temp: 25 ° C.	(1) ACD
logd	0.97	pH 6; Temp: 25 ° C.	(1) ACD
logd	0.92	pH 7; Temp: 25 ° C.	(1) ACD
logd	0.61	pH 8; Temp: 25 ° C.	(1) ACD
logd	-0.13	pH 9; Temp: 25 ° C.	(1) ACD
logd	-0.79	pH 10; Temp: 25 ° C.	(1) ACD
logp	0.973 ± 0.586	Temp: 25 ° C.	(1) ACD
Kelarutan intrinsik massa	5.3 x 10-3 g/l	Temp: 25 ° C.	(1) ACD
Kelarutan Massa	5.3 x 10-3 g/l	pH 1; Temp: 25 ° C.	(1) ACD
Kelarutan Massa	5.3 x 10-3 g/l	pH 2; Temp: 25 ° C.	(1) ACD
Kelarutan Massa	5.3 x 10-3 g/l	pH 3; Temp: 25 ° C.	(1) ACD
Kelarutan Massa	5.3 x 10-3 g/l	pH 4; Temp: 25 ° C.	(1) ACD
Kelarutan Massa	5.3 x 10-3 g/l	pH 5; Temp: 25 ° C.	(1) ACD
Kelarutan Massa	5.3 x 10-3 g/l	pH 6; Temp: 25 ° C.	(1) ACD
Kelarutan Massa	5.8 x 10-3 g/l	pH 7; Temp: 25 ° C.	(1) ACD
Kelarutan Massa	0.012 g/l	pH 8; Temp: 25 ° C.	(1) ACD
Kelarutan Massa	0.066 g/l	pH 9; Temp: 25 ° C.	(1) ACD
Kelarutan Massa	0.30 g/l	pH 10; Temp: 25 ° C.	(1) ACD
Kelarutan Massa	5.3 x 10-3 g/l	PH Water Unbuffered 6.37; Temp: 25 ° C.	(1) ACD
Kelarutan intrinsik molar	1.3 x 10-5 mol/l	Temp: 25 ° C.	(1) ACD
Kelarutan molar	1.3 x 10-5 mol/l	pH 1; Temp: 25 ° C.	(1) ACD
Kelarutan molar	1.3 x 10-5 mol/l	pH 2; Temp: 25 ° C.	(1) ACD
Kelarutan molar	1.3 x 10-5 mol/l	pH 3; Temp: 25 ° C.	(1) ACD
Kelarutan molar	1.3 x 10-5 mol/l	pH 4; Temp: 25 ° C.	(1) ACD
Kelarutan molar	1.3 x 10-5 mol/l	pH 5; Temp: 25 ° C.	(1) ACD
Kelarutan molar	1.3 x 10-5 mol/l	pH 6; Temp: 25 ° C.	(1) ACD
Kelarutan molar	1.4 x 10-5 mol/l	pH 7; Temp: 25 ° C.	(1) ACD
Kelarutan molar	2.9 x 10-5 mol/l	pH 8; Temp: 25 ° C.	(1) ACD
Kelarutan molar	1.6 x 10-4 mol/l	pH 9; Temp: 25 ° C.	(1) ACD
Kelarutan molar	7.4 x 10-4 mol/l	pH 10; Temp: 25 ° C.	(1) ACD

Harta	Nilai	Keadaan	Sumber
Kelarutan molar	1.3 x 10-5 mol/l	PH Water Unbuffered 6.37; Temp: 25 ° C.	(1) ACD
Berat molekul	411.41
PKA	8.23 ± 0.10	Tempatan yang paling berasid: 25 ° C	(1) ACD
PKA	-1.90 ± 0.20	Tempatan paling asas: 25 ° C	(1) ACD

Ketumpatan

Harta	Nilai	Keadaan	Sumber
Ketumpatan	1.460 ± 0.06 g/cm3	Temp: 20 ° C; Tekan: 760 Torr	(1) ACD
Jumlah molar	281.6 ± 3.0 cm3/mol	Temp: 20 ° C; Tekan: 760 Torr	(1) ACD

Lipinski

Harta	Nilai	Keadaan	Sumber
Ikatan bebas berputar	7		(1) ACD
H penerima	9		(1) ACD
H penderma	4		(1) ACD
H penderma/penerima jumlah	13		(1) ACD
logp	0.973 ± 0.586	Temp: 25 ° C.	(1) ACD
Berat molekul	411.41