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

• ChemBase编号: 385556
• 分子式: C16H14F3N5O
• 平均质量: 349.3104696
• 单一同位素质量: 349.11504475
• SMILES: c1(cn2c(ncc2)cc1)C(=O)NCCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: Cc1nc(CCNC(=O)c2ccc3n(c2)ccn3)nc(c1)C(F)(F)F
• InChI: InChI=1S/C16H14F3N5O/c1-10-8-12(16(17,18)19)23-13(22-10)4-5-21-15(25)11-2-3-14-20-6-7-24(14)9-11/h2-3,6-9H,4-5H2,1H3,(H,21,25)
• InChIKey: JRVOTJVVKYBPML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.272247
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2153486
• LogD (pH = 7.4): 1.8519799
• Log P: 1.87744
• 摩尔折射率: 85.5917 cm^3
• 极化性: 30.580524 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: 1.51
• LOG S: -3.04
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 5