5,7-dimethyl-N-(3-methyl-4-pentanamidophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 356954
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c12nc(nn1c(cc(n2)C)C)C(=O)Nc1cc(c(NC(=O)CCCC)cc1)C
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1C)NC(=O)c1nn2c(n1)nc(cc2C)C
• InChI: InChI=1S/C20H24N6O2/c1-5-6-7-17(27)23-16-9-8-15(10-12(16)2)22-19(28)18-24-20-21-13(3)11-14(4)26(20)25-18/h8-11H,5-7H2,1-4H3,(H,22,28)(H,23,27)
• InChIKey: COECNBCAHUXXDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dimethyl-N-(3-methyl-4-pentanamidophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: 5,7-dimethyl-N-(3-methyl-4-pentanamidophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: 5,7-dimethyl-N-[3-methyl-4-(pentanoylamino)phenyl][1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.831284
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.8247797
• LogD (pH = 7.4): 3.8246264
• Log P: 3.8247817
• 摩尔折射率: 122.2736 cm^3
• 极化性: 39.85737 Å^3
• 极化表面积: 101.28 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: 5
• 质子供体: 2
• Log P: 3.02
• LOG S: -4.55
• 极化表面积: 101.28 Å^2
• 可自由旋转的化学键: 6