4-(2-methyl-5-propylpyrimidin-4-yl)-N-(pyridin-4-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 584638
• 分子式: C21H22N6
• 平均质量: 358.43958
• 单一同位素质量: 358.19059473
• SMILES: c1(c2nc(ncc2CCC)C)c2c(nc(c1)NCc1ccncc1)[nH]cc2
• Canonical SMILES: CCCc1cnc(nc1c1cc(NCc2ccncc2)nc2c1cc[nH]2)C
• InChI: InChI=1S/C21H22N6/c1-3-4-16-13-24-14(2)26-20(16)18-11-19(27-21-17(18)7-10-23-21)25-12-15-5-8-22-9-6-15/h5-11,13H,3-4,12H2,1-2H3,(H2,23,25,27)
• InChIKey: XORPTBYDRPRUHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-5-propylpyrimidin-4-yl)-N-(pyridin-4-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: 4-(2-methyl-5-propylpyrimidin-4-yl)-N-(pyridin-4-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: 4-(2-methyl-5-propylpyrimidin-4-yl)-N-(pyridin-4-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 14.834989
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.6097593
• LogD (pH = 7.4): 3.8498707
• Log P: 3.8534691
• 摩尔折射率: 108.1993 cm^3
• 极化性: 42.066925 Å^3
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.65
• LOG S: -2.78
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 6