5,7-dimethyl-N-[(5-oxopyrrolidin-2-yl)methyl]-N-(propan-2-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 554538
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(nn2c(c1)nc(cc2C)C)C(=O)N(CC1NC(=O)CC1)C(C)C
• Canonical SMILES: CC(N(C(=O)c1cc2n(n1)c(C)cc(n2)C)CC1CCC(=O)N1)C
• InChI: InChI=1S/C17H23N5O2/c1-10(2)21(9-13-5-6-16(23)19-13)17(24)14-8-15-18-11(3)7-12(4)22(15)20-14/h7-8,10,13H,5-6,9H2,1-4H3,(H,19,23)
• InChIKey: UMBCWCJTINWWRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dimethyl-N-[(5-oxopyrrolidin-2-yl)methyl]-N-(propan-2-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-isopropyl-5,7-dimethyl-N-[(5-oxopyrrolidin-2-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-isopropyl-5,7-dimethyl-N-[(5-oxopyrrolidin-2-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.841958
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.74975836
• LogD (pH = 7.4): 0.7497625
• Log P: 0.74976265
• 摩尔折射率: 101.1411 cm^3
• 极化性: 34.006367 Å^3
• 极化表面积: 79.6 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: 4
• 质子供体: 1
• Log P: -1.45
• LOG S: -1.67
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 4