1-methyl-N-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 473922
• 分子式: C20H18N8
• 平均质量: 370.41052
• 单一同位素质量: 370.16544262
• SMILES: c12nc(nc(c1cnn2C)NCc1nc2n(c1)cccc2C)c1ccncc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCc1cn2c(n1)c(C)ccc2)c1ccncc1
• InChI: InChI=1S/C20H18N8/c1-13-4-3-9-28-12-15(24-19(13)28)10-22-18-16-11-23-27(2)20(16)26-17(25-18)14-5-7-21-8-6-14/h3-9,11-12H,10H2,1-2H3,(H,22,25,26)
• InChIKey: ZLTKOPDUSOOCKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1-methyl-N-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1-methyl-N-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]-6-pyridin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.434418
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.768539
• LogD (pH = 7.4): 2.4673827
• Log P: 2.492255
• 摩尔折射率: 130.6775 cm^3
• 极化性: 40.624245 Å^3
• 极化表面积: 85.82 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: 5
• 质子供体: 1
• Log P: 1.05
• LOG S: -5.29
• 极化表面积: 85.82 Å^2
• 可自由旋转的化学键: 4