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

• ChemBase编号: 638333
• 分子式: C14H15N5
• 平均质量: 253.3024
• 单一同位素质量: 253.13274551
• SMILES: c12nc(cc(c1cc[nH]2)c1ncc(cc1)CN)NC
• Canonical SMILES: CNc1cc(c2ccc(cn2)CN)c2c(n1)[nH]cc2
• InChI: InChI=1S/C14H15N5/c1-16-13-6-11(10-4-5-17-14(10)19-13)12-3-2-9(7-15)8-18-12/h2-6,8H,7,15H2,1H3,(H2,16,17,19)
• InChIKey: CAKKXARYBMCTLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.843659
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.8900919
• LogD (pH = 7.4): -0.51583743
• Log P: 1.2302048
• 摩尔折射率: 76.5282 cm^3
• 极化性: 30.43232 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.73
• LOG S: -0.66
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 3