3-(4-chlorophenyl)-2-({6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)propan-1-ol

• ChemBase编号: 554646
• 分子式: C17H20ClN5O
• 平均质量: 345.8266
• 单一同位素质量: 345.13563797
• SMILES: c12c(c(nc(n1)CC)NC(Cc1ccc(Cl)cc1)CO)cnn2C
• Canonical SMILES: OCC(Nc1nc(CC)nc2c1cnn2C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C17H20ClN5O/c1-3-15-21-16(14-9-19-23(2)17(14)22-15)20-13(10-24)8-11-4-6-12(18)7-5-11/h4-7,9,13,24H,3,8,10H2,1-2H3,(H,20,21,22)
• InChIKey: FHAQQTHOVGQERW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorophenyl)-2-({6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)propan-1-ol
• IUPAC传统名: 3-(4-chlorophenyl)-2-({6-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)propan-1-ol
• 别名: 3-(4-chlorophenyl)-2-[(6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-propanol

理论计算性质

JChem

• Acid pKa: 15.088229
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.970843
• LogD (pH = 7.4): 3.109606
• Log P: 3.111699
• 摩尔折射率: 107.7995 cm^3
• 极化性: 36.225685 Å^3
• 极化表面积: 75.86 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: 4
• 质子供体: 2
• Log P: 2.71
• LOG S: -4.04
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 6