N-ethyl-N-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyrimidine-2-carboxamide

• ChemBase编号: 493253
• 分子式: C11H11F3N4O
• 平均质量: 272.2264496
• 单一同位素质量: 272.08849565
• SMILES: c1(nc2n(c1)cccn2)C(=O)N(CC(F)(F)F)CC
• Canonical SMILES: CCN(C(=O)c1cn2c(n1)nccc2)CC(F)(F)F
• InChI: InChI=1S/C11H11F3N4O/c1-2-17(7-11(12,13)14)9(19)8-6-18-5-3-4-15-10(18)16-8/h3-6H,2,7H2,1H3
• InChIKey: YDJBMKRLMACQNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-ethyl-N-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyrimidine-2-carboxamide
• 别名: N-ethyl-N-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.80302995
• LogD (pH = 7.4): 0.8030417
• Log P: 0.8030418
• 摩尔折射率: 63.4881 cm^3
• 极化性: 22.125456 Å^3
• 极化表面积: 50.5 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: 3
• 质子供体: 0
• Log P: 0.87
• LOG S: -1.93
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 4