3-(5-Amino-7-Hydroxy-[1,2,3]Triazolo[4,5-D]Pyrimidin-2-Yl)-N-[2-(2-(Hydroxymethyl-Phenylsulfanyl)-Be
Thuốc Gốc
Small Molecule
CTHH: C25H21N7O3S
PTK: 499.544
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C25H21N7O3S
Phân tử khối
499.544
Monoisotopic mass
499.142658263
InChI
InChI=1S/C25H21N7O3S/c26-25-28-22-21(24(35)29-25)30-32(31-22)18-9-5-8-15(12-18)23(34)27-13-16-6-1-3-10-19(16)36-20-11-4-2-7-17(20)14-33/h1-12,33H,13-14H2,(H,27,34)(H3,26,28,29,31,35)
InChI Key
InChIKey=IXDQOBDHBWEZOH-UHFFFAOYSA-N
IUPAC Name
3-{5-amino-7-hydroxy-2H-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl}-N-[(2-{[2-(hydroxymethyl)phenyl]sulfanyl}phenyl)methyl]benzamide
Traditional IUPAC Name
3-{5-amino-7-hydroxy-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl}-N-[(2-{[2-(hydroxymethyl)phenyl]sulfanyl}phenyl)methyl]benzamide
SMILES
NC1=NC2=NN(N=C2C(O)=N1)C1=CC=CC(=C1)C(=O)NCC1=CC=CC=C1SC1=CC=CC=C1CO
Độ hòa tan
8.51e-03 g/l
logP
3.99
logS
-4.8
pKa (strongest acidic)
10.59
pKa (Strongest Basic)
-1
PSA
152.07 Å2
Refractivity
152.64 m3·mol-1
Polarizability
51.16 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
8
H Bond Donor Count
4
Physiological Charge
0
Number of Rings
5
Bioavailability
1
Rule of Five
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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