2-methyl-N-{2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 855887
• 分子式: C18H20N6S
• 平均质量: 352.4566
• 单一同位素质量: 352.14701567
• SMILES: n1c(scc1CCNc1nc(nc2c1CCNC2)C)c1ccncc1
• Canonical SMILES: Cc1nc(NCCc2csc(n2)c2ccncc2)c2c(n1)CNCC2
• InChI: InChI=1S/C18H20N6S/c1-12-22-16-10-20-8-5-15(16)17(23-12)21-9-4-14-11-25-18(24-14)13-2-6-19-7-3-13/h2-3,6-7,11,20H,4-5,8-10H2,1H3,(H,21,22,23)
• InChIKey: YNQHCZKGJMSREH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 2-methyl-N-{2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 2-methyl-N-[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.41472912
• LogD (pH = 7.4): 1.3264378
• Log P: 1.9302164
• 摩尔折射率: 110.8323 cm^3
• 极化性: 38.02845 Å^3
• 极化表面积: 75.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.87
• LOG S: -2.36
• 极化表面积: 75.62 Å^2
• 可自由旋转的化学键: 5