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

• ChemBase编号: 673503
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c12c(NC(c3ccc(cc3)C)CCO)ncnc1n(nc2C)C
• Canonical SMILES: OCCC(c1ccc(cc1)C)Nc1ncnc2c1c(C)nn2C
• InChI: InChI=1S/C17H21N5O/c1-11-4-6-13(7-5-11)14(8-9-23)20-16-15-12(2)21-22(3)17(15)19-10-18-16/h4-7,10,14,23H,8-9H2,1-3H3,(H,18,19,20)
• InChIKey: SDLBNYNOJYCOCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.8222275
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8973891
• LogD (pH = 7.4): 1.6975524
• Log P: 1.7300606
• 摩尔折射率: 103.4865 cm^3
• 极化性: 34.35028 Å^3
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.63
• LOG S: -2.86
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 5