5-[2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine

• ChemBase编号: 768588
• 分子式: C18H19N7S
• 平均质量: 365.45536
• 单一同位素质量: 365.14226464
• SMILES: c1(nc(nc2c1CCNC2)c1cnccc1)N1Cc2c(nc(s2)N)CC1
• Canonical SMILES: Nc1nc2c(s1)CN(CC2)c1nc(nc2c1CCNC2)c1cccnc1
• InChI: InChI=1S/C18H19N7S/c19-18-23-13-4-7-25(10-15(13)26-18)17-12-3-6-21-9-14(12)22-16(24-17)11-2-1-5-20-8-11/h1-2,5,8,21H,3-4,6-7,9-10H2,(H2,19,23)
• InChIKey: QGZIXJWCOZPGJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• IUPAC传统名: 5-[2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• 别名: 5-(2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 16.75054
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.38181785
• LogD (pH = 7.4): 1.4186175
• Log P: 2.2062943
• 摩尔折射率: 113.2646 cm^3
• 极化性: 38.513645 Å^3
• 极化表面积: 92.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.1
• LOG S: -2.25
• 极化表面积: 92.85 Å^2
• 可自由旋转的化学键: 2