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

• ChemBase编号: 824245
• 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)NCc1ncccc1
• Canonical SMILES: Nc1ccc(nc1)c1cc(NCc2ccccn2)nc2c1cc[nH]2
• InChI: InChI=1S/C18H16N6/c19-12-4-5-16(22-10-12)15-9-17(24-18-14(15)6-8-21-18)23-11-13-3-1-2-7-20-13/h1-10H,11,19H2,(H2,21,23,24)
• InChIKey: RYEWCUTVIOGHIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 3
• Log P: 1.23
• LOG S: -1.26

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.842725
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.5924071
• LogD (pH = 7.4): 1.8590292
• Log P: 1.863783
• 摩尔折射率: 94.6887 cm^3
• 极化性: 36.879467 Å^3
• 极化表面积: 92.51 Å^2