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

• ChemBase编号: 484294
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c12c(nc(nc1N(CCC(c1ccccc1)O)C)c1ccncc1)n(nc2)C
• Canonical SMILES: OC(c1ccccc1)CCN(c1nc(nc2c1cnn2C)c1ccncc1)C
• InChI: InChI=1S/C21H22N6O/c1-26(13-10-18(28)15-6-4-3-5-7-15)20-17-14-23-27(2)21(17)25-19(24-20)16-8-11-22-12-9-16/h3-9,11-12,14,18,28H,10,13H2,1-2H3
• InChIKey: CTPADHXOPOWWMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.442725
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9505718
• LogD (pH = 7.4): 2.9526346
• Log P: 2.952661
• 摩尔折射率: 131.3428 cm^3
• 极化性: 42.050835 Å^3
• 极化表面积: 79.96 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: 1
• Log P: 1.73
• LOG S: -4.19
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 6