2-{imidazo[1,2-a]pyridin-2-ylformamido}-N-(2-methylphenyl)acetamide

• ChemBase编号: 520573
• 分子式: C17H16N4O2
• 平均质量: 308.33454
• 单一同位素质量: 308.12732577
• SMILES: c1(nc2n(c1)cccc2)C(=O)NCC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccccc1C)CNC(=O)c1nc2n(c1)cccc2
• InChI: InChI=1S/C17H16N4O2/c1-12-6-2-3-7-13(12)20-16(22)10-18-17(23)14-11-21-9-5-4-8-15(21)19-14/h2-9,11H,10H2,1H3,(H,18,23)(H,20,22)
• InChIKey: ZECCUSULOFLAQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{imidazo[1,2-a]pyridin-2-ylformamido}-N-(2-methylphenyl)acetamide
• IUPAC传统名: 2-{imidazo[1,2-a]pyridin-2-ylformamido}-N-(2-methylphenyl)acetamide
• 别名: N-{2-[(2-methylphenyl)amino]-2-oxoethyl}imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.5386
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6408634
• LogD (pH = 7.4): 1.6453646
• Log P: 1.6454227
• 摩尔折射率: 88.9426 cm^3
• 极化性: 32.374172 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: 4
• 质子供体: 2
• Log P: 1.86
• LOG S: -4.77
• 极化表面积: 75.5 Å^2
• 可自由旋转的化学键: 4