2-methyl-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 338143
• 分子式: C16H14F3N5O
• 平均质量: 349.3104696
• 单一同位素质量: 349.11504475
• SMILES: n12c(nc(c2)C)ccc(c1)C(=O)NCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: Cc1nc(CNC(=O)c2ccc3n(c2)cc(n3)C)nc(c1)C(F)(F)F
• InChI: InChI=1S/C16H14F3N5O/c1-9-5-12(16(17,18)19)23-13(21-9)6-20-15(25)11-3-4-14-22-10(2)7-24(14)8-11/h3-5,7-8H,6H2,1-2H3,(H,20,25)
• InChIKey: QSYFZKQFEMUYNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: 2-methyl-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}imidazo[1,2-a]pyridine-6-carboxamide
• 别名: 2-methyl-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.966229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2187403
• LogD (pH = 7.4): 1.8662581
• Log P: 1.8873875
• 摩尔折射率: 85.4838 cm^3
• 极化性: 30.510645 Å^3
• 极化表面积: 72.18 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: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.29
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 4