4-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 590011
• 分子式: C22H23N7
• 平均质量: 385.46492
• 单一同位素质量: 385.20149377
• SMILES: c1(nc(c2c3c(nc(c2)NCc2cnccc2)[nH]cc3)cc(n1)C)N1CCCC1
• Canonical SMILES: Cc1nc(nc(c1)c1cc(NCc2cccnc2)nc2c1cc[nH]2)N1CCCC1
• InChI: InChI=1S/C22H23N7/c1-15-11-19(27-22(26-15)29-9-2-3-10-29)18-12-20(28-21-17(18)6-8-24-21)25-14-16-5-4-7-23-13-16/h4-8,11-13H,2-3,9-10,14H2,1H3,(H2,24,25,28)
• InChIKey: USABAXQSSBQZCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: 4-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: 4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 14.837006
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.0179012
• LogD (pH = 7.4): 3.2263541
• Log P: 3.2293966
• 摩尔折射率: 115.8388 cm^3
• 极化性: 44.375477 Å^3
• 极化表面积: 82.62 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: 4
• 质子供体: 2
• Log P: 3.15
• LOG S: -3.4
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 5