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

• ChemBase编号: 539389
• 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)NCCc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(c1c(C)nc2n1cccn2)NCCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H15F3N4O/c1-11-14(24-10-4-8-22-16(24)23-11)15(25)21-9-7-12-5-2-3-6-13(12)17(18,19)20/h2-6,8,10H,7,9H2,1H3,(H,21,25)
• InChIKey: RXDKVLGYSCOKCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.804647
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8238866
• LogD (pH = 7.4): 1.8239644
• Log P: 1.8239653
• 摩尔折射率: 88.575 cm^3
• 极化性: 31.41391 Å^3
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.88
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 5