N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-(pyridin-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxamide

• ChemBase编号: 374881
• 分子式: C18H15F3N6O
• 平均质量: 388.3465096
• 单一同位素质量: 388.12594379
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1c(nc(nc1)c1ncccc1)C(F)(F)F
• Canonical SMILES: O=C(c1cnc(nc1C(F)(F)F)c1ccccn1)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C18H15F3N6O/c19-18(20,21)15-11(9-24-16(26-15)12-5-1-3-7-22-12)17(28)25-14-10-23-13-6-2-4-8-27(13)14/h1,3,5,7,9-10H,2,4,6,8H2,(H,25,28)
• InChIKey: ZFJHFELPJLEXSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-(pyridin-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-(pyridin-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
• 别名: 2-pyridin-2-yl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-4-(trifluoromethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.036312
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0447
• LogD (pH = 7.4): 2.7101986
• Log P: 2.7405167
• 摩尔折射率: 105.7815 cm^3
• 极化性: 34.988842 Å^3
• 极化表面积: 85.59 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: 5
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.77
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 3