2-({2,6-dimethylimidazo[1,2-a]pyridin-3-yl}formamido)-N-(2-fluoro-4-methylphenyl)acetamide

• ChemBase编号: 833606
• 分子式: C19H19FN4O2
• 平均质量: 354.3781632
• 单一同位素质量: 354.14920409
• SMILES: n12c(c(nc1ccc(c2)C)C)C(=O)NCC(=O)Nc1c(cc(cc1)C)F
• Canonical SMILES: O=C(Nc1ccc(cc1F)C)CNC(=O)c1c(C)nc2n1cc(C)cc2
• InChI: InChI=1S/C19H19FN4O2/c1-11-4-6-15(14(20)8-11)23-17(25)9-21-19(26)18-13(3)22-16-7-5-12(2)10-24(16)18/h4-8,10H,9H2,1-3H3,(H,21,26)(H,23,25)
• InChIKey: JXAQXHDJXRPSNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2,6-dimethylimidazo[1,2-a]pyridin-3-yl}formamido)-N-(2-fluoro-4-methylphenyl)acetamide
• IUPAC传统名: 2-({2,6-dimethylimidazo[1,2-a]pyridin-3-yl}formamido)-N-(2-fluoro-4-methylphenyl)acetamide
• 别名: N-{2-[(2-fluoro-4-methylphenyl)amino]-2-oxoethyl}-2,6-dimethylimidazo[1,2-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.6832695
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8434682
• LogD (pH = 7.4): 1.9652318
• Log P: 1.967067
• 摩尔折射率: 99.0412 cm^3
• 极化性: 35.595997 Å^3
• 极化表面积: 75.5 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: 3
• 质子供体: 2
• Log P: 2.73
• LOG S: -4.11
• 极化表面积: 75.5 Å^2
• 可自由旋转的化学键: 4