1-(2-chlorophenyl)-4-({1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)pyrrolidin-2-one

• ChemBase编号: 401860
• 分子式: C17H17ClN6O
• 平均质量: 356.80948
• 单一同位素质量: 356.11523687
• SMILES: c12c(n(nc2C)C)ncnc1NC1CC(=O)N(c2c(Cl)cccc2)C1
• Canonical SMILES: O=C1CC(CN1c1ccccc1Cl)Nc1ncnc2c1c(C)nn2C
• InChI: InChI=1S/C17H17ClN6O/c1-10-15-16(19-9-20-17(15)23(2)22-10)21-11-7-14(25)24(8-11)13-6-4-3-5-12(13)18/h3-6,9,11H,7-8H2,1-2H3,(H,19,20,21)
• InChIKey: SBAWFMHLZZSIHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chlorophenyl)-4-({1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)pyrrolidin-2-one
• IUPAC传统名: 1-(2-chlorophenyl)-4-({1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}amino)pyrrolidin-2-one
• 别名: 1-(2-chlorophenyl)-4-[(1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 16.937796
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.72167283
• LogD (pH = 7.4): 1.5344169
• Log P: 1.5681921
• 摩尔折射率: 107.688 cm^3
• 极化性: 36.189358 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.58
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 3