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

• ChemBase编号: 551918
• 分子式: C15H16N4
• 平均质量: 252.31434
• 单一同位素质量: 252.13749653
• SMILES: n1c2[nH]ccc2ccc1N(Cc1c(cncc1)C)C
• Canonical SMILES: CN(c1ccc2c(n1)[nH]cc2)Cc1ccncc1C
• InChI: InChI=1S/C15H16N4/c1-11-9-16-7-5-13(11)10-19(2)14-4-3-12-6-8-17-15(12)18-14/h3-9H,10H2,1-2H3,(H,17,18)
• InChIKey: FREYZMDVEABQCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.49944
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1292021
• LogD (pH = 7.4): 2.9249701
• Log P: 2.944521
• 摩尔折射率: 77.1792 cm^3
• 极化性: 29.268965 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 3.41
• LOG S: -2.65
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3