6-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridin-3-amine

• ChemBase编号: 497764
• 分子式: C18H16N6
• 平均质量: 316.35984
• 单一同位素质量: 316.14364454
• SMILES: c12nc(cc(c1cc[nH]2)c1ncc(N)cc1)NCc1cnccc1
• Canonical SMILES: Nc1ccc(nc1)c1cc(NCc2cccnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C18H16N6/c19-13-3-4-16(22-11-13)15-8-17(24-18-14(15)5-7-21-18)23-10-12-2-1-6-20-9-12/h1-9,11H,10,19H2,(H2,21,23,24)
• InChIKey: IFMXDJQYXWFHSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.843133
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.4370238
• LogD (pH = 7.4): 1.7764572
• Log P: 1.7823111
• 摩尔折射率: 95.2109 cm^3
• 极化性: 36.878616 Å^3
• 极化表面积: 92.51 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: 3
• Log P: 1.23
• LOG S: -1.26
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 4