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

• ChemBase编号: 840129
• 分子式: C17H16F3N5O
• 平均质量: 363.3370496
• 单一同位素质量: 363.13069482
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NCCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: Cc1nc(CCNC(=O)c2nc3n(c2)cc(cc3)C)nc(c1)C(F)(F)F
• InChI: InChI=1S/C17H16F3N5O/c1-10-3-4-15-23-12(9-25(15)8-10)16(26)21-6-5-14-22-11(2)7-13(24-14)17(18,19)20/h3-4,7-9H,5-6H2,1-2H3,(H,21,26)
• InChIKey: XFLBCSYUQPIXSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.6716585
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7551844
• LogD (pH = 7.4): 2.7642431
• Log P: 2.76436
• 摩尔折射率: 90.2609 cm^3
• 极化性: 32.325993 Å^3
• 极化表面积: 72.18 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: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.85
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 5