4-(5-propylpyrimidin-4-yl)-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 606737
• 分子式: C20H20N6
• 平均质量: 344.413
• 单一同位素质量: 344.17494467
• SMILES: c1(c2c(nc(c1)NCc1cnccc1)[nH]cc2)c1ncncc1CCC
• Canonical SMILES: CCCc1cncnc1c1cc(NCc2cccnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C20H20N6/c1-2-4-15-12-22-13-25-19(15)17-9-18(26-20-16(17)6-8-23-20)24-11-14-5-3-7-21-10-14/h3,5-10,12-13H,2,4,11H2,1H3,(H2,23,24,26)
• InChIKey: RVDLAKWTXOEMKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-propylpyrimidin-4-yl)-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: 4-(5-propylpyrimidin-4-yl)-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: 4-(5-propylpyrimidin-4-yl)-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 14.835184
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1067815
• LogD (pH = 7.4): 3.305045
• Log P: 3.307958
• 摩尔折射率: 103.5749 cm^3
• 极化性: 40.301178 Å^3
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.37
• LOG S: -2.44
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 6