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

• ChemBase编号: 846012
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: n12c(c(c(n2)C)C)nc(cc1NC1CC(=O)N(C1)CCOC)CC
• Canonical SMILES: COCCN1CC(CC1=O)Nc1cc(CC)nc2n1nc(c2C)C
• InChI: InChI=1S/C17H25N5O2/c1-5-13-8-15(22-17(19-13)11(2)12(3)20-22)18-14-9-16(23)21(10-14)6-7-24-4/h8,14,18H,5-7,9-10H2,1-4H3
• InChIKey: WNXPJLFGEXJDRR-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-(2-methoxyethyl)pyrrolidin-2-one
• IUPAC传统名: 4-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-1-(2-methoxyethyl)pyrrolidin-2-one
• 别名: 4-[(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-1-(2-methoxyethyl)pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.88809174
• LogD (pH = 7.4): 0.88840747
• Log P: 0.8884115
• 摩尔折射率: 103.2161 cm^3
• 极化性: 34.7394 Å^3
• 极化表面积: 71.76 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: 1
• Log P: 1.47
• LOG S: -2.87
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 6