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

• ChemBase编号: 848766
• 分子式: C19H17N5
• 平均质量: 315.37178
• 单一同位素质量: 315.14839557
• SMILES: c1(c2c(nc(c1)NCc1cnccc1)[nH]cc2)c1c(ccnc1)C
• Canonical SMILES: Cc1ccncc1c1cc(NCc2cccnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C19H17N5/c1-13-4-7-21-12-17(13)16-9-18(24-19-15(16)5-8-22-19)23-11-14-3-2-6-20-10-14/h2-10,12H,11H2,1H3,(H2,22,23,24)
• InChIKey: RDDFEUKLBVTZKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.022756
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.089649
• LogD (pH = 7.4): 2.723928
• Log P: 2.7388082
• 摩尔折射率: 95.9237 cm^3
• 极化性: 37.527103 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.41
• LOG S: -2.26
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 4