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

• ChemBase编号: 821387
• 分子式: C19H18N6
• 平均质量: 330.38642
• 单一同位素质量: 330.15929461
• SMILES: c1(c2c3c(nc(c2)NCc2cnccc2)[nH]cc3)nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)c1cc(NCc2cccnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C19H18N6/c1-12-8-13(2)24-19(23-12)16-9-17(25-18-15(16)5-7-21-18)22-11-14-4-3-6-20-10-14/h3-10H,11H2,1-2H3,(H2,21,22,25)
• InChIKey: LVLIRAUYNIGWJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.628389
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6185708
• LogD (pH = 7.4): 2.712603
• Log P: 2.7139118
• 摩尔折射率: 109.1616 cm^3
• 极化性: 37.68398 Å^3
• 极化表面积: 79.38 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: 4
• 质子供体: 2
• Log P: 2.98
• LOG S: -2.85
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 4