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

• ChemBase编号: 446409
• 分子式: C21H20N4
• 平均质量: 328.4103
• 单一同位素质量: 328.16879666
• SMILES: c1(c2c(nc(c1)NCc1cnccc1)[nH]cc2)c1c(cccc1C)C
• Canonical SMILES: Cc1cccc(c1c1cc(NCc2cccnc2)nc2c1cc[nH]2)C
• InChI: InChI=1S/C21H20N4/c1-14-5-3-6-15(2)20(14)18-11-19(25-21-17(18)8-10-23-21)24-13-16-7-4-9-22-12-16/h3-12H,13H2,1-2H3,(H2,23,24,25)
• InChIKey: KZUBJSOOMFLBFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.041179
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7111075
• LogD (pH = 7.4): 4.4459867
• Log P: 4.469902
• 摩尔折射率: 103.1218 cm^3
• 极化性: 40.23367 Å^3
• 极化表面积: 53.6 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: 2
• Log P: 4.17
• LOG S: -3.86
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 4