N-[3-(tert-butylcarbamoyl)-2-methylphenyl]-2-methylimidazo[1,2-a]pyridine-3-carboxamide

• ChemBase编号: 445507
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(n2c(nc1C)cccc2)C(=O)Nc1c(c(C(=O)NC(C)(C)C)ccc1)C
• Canonical SMILES: O=C(c1c(C)nc2n1cccc2)Nc1cccc(c1C)C(=O)NC(C)(C)C
• InChI: InChI=1S/C21H24N4O2/c1-13-15(19(26)24-21(3,4)5)9-8-10-16(13)23-20(27)18-14(2)22-17-11-6-7-12-25(17)18/h6-12H,1-5H3,(H,23,27)(H,24,26)
• InChIKey: QFEKQFCKJSSRMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(tert-butylcarbamoyl)-2-methylphenyl]-2-methylimidazo[1,2-a]pyridine-3-carboxamide
• IUPAC传统名: N-[3-(tert-butylcarbamoyl)-2-methylphenyl]-2-methylimidazo[1,2-a]pyridine-3-carboxamide
• 别名: N-{3-[(tert-butylamino)carbonyl]-2-methylphenyl}-2-methylimidazo[1,2-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.090878
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5006497
• LogD (pH = 7.4): 2.5439205
• Log P: 2.544503
• 摩尔折射率: 108.7608 cm^3
• 极化性: 39.631794 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: 2.23
• LOG S: -3.76
• 极化表面积: 75.5 Å^2
• 可自由旋转的化学键: 4