N-[2-(4,5-dimethyl-1H-imidazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 390182
• 分子式: C13H15N7O
• 平均质量: 285.3045
• 单一同位素质量: 285.13380814
• SMILES: n1c(nn2c1nccc2)C(=O)NCCn1c(c(nc1)C)C
• Canonical SMILES: O=C(c1nn2c(n1)nccc2)NCCn1cnc(c1C)C
• InChI: InChI=1S/C13H15N7O/c1-9-10(2)19(8-16-9)7-5-14-12(21)11-17-13-15-4-3-6-20(13)18-11/h3-4,6,8H,5,7H2,1-2H3,(H,14,21)
• InChIKey: JVBCUPALXMXGRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,5-dimethyl-1H-imidazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-[2-(4,5-dimethyl-1H-imidazol-1-yl)ethyl][1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.764943
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.802213
• LogD (pH = 7.4): 0.13123131
• Log P: 0.3034564
• 摩尔折射率: 88.9226 cm^3
• 极化性: 28.05549 Å^3
• 极化表面积: 90.0 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: 5
• 质子供体: 1
• Log P: -0.19
• LOG S: -2.43
• 极化表面积: 90.0 Å^2
• 可自由旋转的化学键: 4