1-{4-[({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]phenyl}pyrrolidin-2-one

• ChemBase编号: 547248
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCc1ccc(N2C(=O)CCC2)cc1)C
• Canonical SMILES: Cc1cc(NCc2ccc(cc2)N2CCCC2=O)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C20H23N5O/c1-13-11-18(25-20(22-13)14(2)15(3)23-25)21-12-16-6-8-17(9-7-16)24-10-4-5-19(24)26/h6-9,11,21H,4-5,10,12H2,1-3H3
• InChIKey: ZPKYRRQTCPAKOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]phenyl}pyrrolidin-2-one
• IUPAC传统名: 1-{4-[({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]phenyl}pyrrolidin-2-one
• 别名: 1-(4-{[(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl}phenyl)pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0441296
• LogD (pH = 7.4): 2.044452
• Log P: 2.044456
• 摩尔折射率: 112.9317 cm^3
• 极化性: 38.071964 Å^3
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.11
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 4