4-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-1-propylpyrrolidin-2-one

• ChemBase编号: 825347
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: n12c(c(c(n2)C)C)nc(cc1NC1CC(=O)N(C1)CCC)CC
• Canonical SMILES: CCCN1CC(CC1=O)Nc1cc(CC)nc2n1nc(c2C)C
• InChI: InChI=1S/C17H25N5O/c1-5-7-21-10-14(9-16(21)23)18-15-8-13(6-2)19-17-11(3)12(4)20-22(15)17/h8,14,18H,5-7,9-10H2,1-4H3
• InChIKey: RXABWHLTTLMGOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-1-propylpyrrolidin-2-one
• IUPAC传统名: 4-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-1-propylpyrrolidin-2-one
• 别名: 4-[(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-1-propylpyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8143976
• LogD (pH = 7.4): 1.8147134
• Log P: 1.8147174
• 摩尔折射率: 101.4452 cm^3
• 极化性: 34.026516 Å^3
• 极化表面积: 62.53 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: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.65
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 5