3-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)pyrrolidin-2-one

• ChemBase编号: 443783
• 分子式: C14H19N5O
• 平均质量: 273.33356
• 单一同位素质量: 273.15896025
• SMILES: n12c(c(c(n2)C)C)nc(cc1NC1C(=O)NCC1)CC
• Canonical SMILES: CCc1cc(NC2CCNC2=O)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C14H19N5O/c1-4-10-7-12(17-11-5-6-15-14(11)20)19-13(16-10)8(2)9(3)18-19/h7,11,17H,4-6H2,1-3H3,(H,15,20)
• InChIKey: ANVCJUWQPQCHCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.886654
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.68653005
• LogD (pH = 7.4): 0.68684304
• Log P: 0.68684715
• 摩尔折射率: 87.517 cm^3
• 极化性: 28.515877 Å^3
• 极化表面积: 71.32 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: 3
• 质子供体: 2
• Log P: 0.23
• LOG S: -2.7
• 极化表面积: 71.32 Å^2
• 可自由旋转的化学键: 3