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

• ChemBase编号: 866329
• 分子式: C19H17N5
• 平均质量: 315.37178
• 单一同位素质量: 315.14839557
• SMILES: c12nc(cc(c1cc[nH]2)c1nccc(c1)C)NCc1ccncc1
• Canonical SMILES: Cc1ccnc(c1)c1cc(NCc2ccncc2)nc2c1cc[nH]2
• InChI: InChI=1S/C19H17N5/c1-13-2-8-21-17(10-13)16-11-18(24-19-15(16)5-9-22-19)23-12-14-3-6-20-7-4-14/h2-11H,12H2,1H3,(H2,22,23,24)
• InChIKey: AUTXEQQPLMMDFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.840999
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7937317
• LogD (pH = 7.4): 3.119388
• Log P: 3.1246583
• 摩尔折射率: 95.5517 cm^3
• 极化性: 37.53156 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: 2.36
• LOG S: -2.21
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 4