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

• ChemBase编号: 687205
• 分子式: C16H14F3N5O
• 平均质量: 349.3104696
• 单一同位素质量: 349.11504475
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: Cc1nc(CNC(=O)c2nc3n(c2)cc(cc3)C)nc(c1)C(F)(F)F
• InChI: InChI=1S/C16H14F3N5O/c1-9-3-4-14-22-11(8-24(14)7-9)15(25)20-6-13-21-10(2)5-12(23-13)16(17,18)19/h3-5,7-8H,6H2,1-2H3,(H,20,25)
• InChIKey: PPMDXKSLJWOSQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.359613
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.564439
• LogD (pH = 7.4): 2.5734632
• Log P: 2.5735795
• 摩尔折射率: 85.5615 cm^3
• 极化性: 30.514187 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: 2.17
• LOG S: -3.6
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 4