1-methyl-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 542237
• 分子式: C21H22N8
• 平均质量: 386.45298
• 单一同位素质量: 386.19674274
• SMILES: c12nc(nc(c1cnn2C)NCc1nc2c(c(n1)C)CCCC2)c1ccncc1
• Canonical SMILES: Cc1nc(CNc2nc(nc3c2cnn3C)c2ccncc2)nc2c1CCCC2
• InChI: InChI=1S/C21H22N8/c1-13-15-5-3-4-6-17(15)26-18(25-13)12-23-20-16-11-24-29(2)21(16)28-19(27-20)14-7-9-22-10-8-14/h7-11H,3-6,12H2,1-2H3,(H,23,27,28)
• InChIKey: DMXYTRMCHGTAGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1-methyl-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1-methyl-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-6-pyridin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.575684
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.9078243
• LogD (pH = 7.4): 2.9099114
• Log P: 2.909938
• 摩尔折射率: 134.105 cm^3
• 极化性: 42.358425 Å^3
• 极化表面积: 94.3 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: 6
• 质子供体: 1
• Log P: 1.51
• LOG S: -4.42
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 4