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

• ChemBase编号: 530783
• 分子式: C19H18N6
• 平均质量: 330.38642
• 单一同位素质量: 330.15929461
• SMILES: c12nc(cc(c1cc[nH]2)c1ncc(cc1)CN)NCc1ccncc1
• Canonical SMILES: NCc1ccc(nc1)c1cc(NCc2ccncc2)nc2c1cc[nH]2
• InChI: InChI=1S/C19H18N6/c20-10-14-1-2-17(23-12-14)16-9-18(25-19-15(16)5-8-22-19)24-11-13-3-6-21-7-4-13/h1-9,12H,10-11,20H2,(H2,22,24,25)
• InChIKey: URKANOCWZYQEQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.841454
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.4677542
• LogD (pH = 7.4): -0.0101649305
• Log P: 1.7370055
• 摩尔折射率: 98.9839 cm^3
• 极化性: 39.127266 Å^3
• 极化表面积: 92.51 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: 3
• Log P: 0.77
• LOG S: 0.04
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 5