2-methyl-N-{1-[2-(trifluoromethyl)phenyl]ethyl}imidazo[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 566483
• 分子式: C17H15F3N4O
• 平均质量: 348.3224096
• 单一同位素质量: 348.11979578
• SMILES: c1(n2c(nc1C)nccc2)C(=O)NC(c1c(C(F)(F)F)cccc1)C
• Canonical SMILES: CC(c1ccccc1C(F)(F)F)NC(=O)c1c(C)nc2n1cccn2
• InChI: InChI=1S/C17H15F3N4O/c1-10(12-6-3-4-7-13(12)17(18,19)20)22-15(25)14-11(2)23-16-21-8-5-9-24(14)16/h3-10H,1-2H3,(H,22,25)
• InChIKey: NMWYMAIXELAGSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{1-[2-(trifluoromethyl)phenyl]ethyl}imidazo[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: 2-methyl-N-{1-[2-(trifluoromethyl)phenyl]ethyl}imidazo[1,2-a]pyrimidine-3-carboxamide
• 别名: 2-methyl-N-{1-[2-(trifluoromethyl)phenyl]ethyl}imidazo[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.81701
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9518014
• LogD (pH = 7.4): 1.9518782
• Log P: 1.9518791
• 摩尔折射率: 88.2388 cm^3
• 极化性: 31.411621 Å^3
• 极化表面积: 59.29 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: 1
• Log P: 2.93
• LOG S: -4.24
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 4