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

• ChemBase编号: 574819
• 分子式: C20H19N5
• 平均质量: 329.39836
• 单一同位素质量: 329.16404563
• SMILES: c1(c2c(nc(c1)NCc1cnccc1)[nH]cc2)c1c(nc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(n1)C)c1cc(NCc2cccnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C20H19N5/c1-13-5-6-16(14(2)24-13)18-10-19(25-20-17(18)7-9-22-20)23-12-15-4-3-8-21-11-15/h3-11H,12H2,1-2H3,(H2,22,23,25)
• InChIKey: BIHICJKRUNLRJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.023776
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.420779
• LogD (pH = 7.4): 2.4530504
• Log P: 2.488127
• 摩尔折射率: 100.0655 cm^3
• 极化性: 39.293407 Å^3
• 极化表面积: 66.49 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: 2
• Log P: 2.87
• LOG S: -2.75
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 4