3-{[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}-3-(4-methylphenyl)propan-1-ol

• ChemBase编号: 510425
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c12nc(nc(c1cnn2C)NC(c1ccc(cc1)C)CCO)c1ccncc1
• Canonical SMILES: OCCC(c1ccc(cc1)C)Nc1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C21H22N6O/c1-14-3-5-15(6-4-14)18(9-12-28)24-20-17-13-23-27(2)21(17)26-19(25-20)16-7-10-22-11-8-16/h3-8,10-11,13,18,28H,9,12H2,1-2H3,(H,24,25,26)
• InChIKey: YCCJFIWCMPKFRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}-3-(4-methylphenyl)propan-1-ol
• IUPAC传统名: 3-{[1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]amino}-3-(4-methylphenyl)propan-1-ol
• 别名: 3-(4-methylphenyl)-3-[(1-methyl-6-pyridin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.83919
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.8045793
• LogD (pH = 7.4): 2.80665
• Log P: 2.8066764
• 摩尔折射率: 132.1492 cm^3
• 极化性: 41.974205 Å^3
• 极化表面积: 88.75 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: 5
• 质子供体: 2
• Log P: 0.86
• LOG S: -3.93
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 6