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

• ChemBase编号: 533382
• 分子式: C15H16N4
• 平均质量: 252.31434
• 单一同位素质量: 252.13749653
• SMILES: c1(c2c(nc(c1)NC)[nH]cc2)c1c(CN)cccc1
• Canonical SMILES: CNc1cc(c2ccccc2CN)c2c(n1)[nH]cc2
• InChI: InChI=1S/C15H16N4/c1-17-14-8-13(12-6-7-18-15(12)19-14)11-5-3-2-4-10(11)9-16/h2-8H,9,16H2,1H3,(H2,17,18,19)
• InChIKey: BQWCOMLGMMPVRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.045046
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.5733901
• LogD (pH = 7.4): -0.1532872
• Log P: 2.062027
• 摩尔折射率: 79.0571 cm^3
• 极化性: 31.37314 Å^3
• 极化表面积: 66.73 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: 2
• 质子供体: 3
• Log P: 2.07
• LOG S: -1.8
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 3