N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N,5-dimethyl-2-(2-methylpropanamido)benzamide

• ChemBase编号: 571328
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(C(=O)N(Cc2n3c(nc2)cccc3)C)c(NC(=O)C(C)C)ccc(c1)C
• Canonical SMILES: O=C(C(C)C)Nc1ccc(cc1C(=O)N(Cc1cnc2n1cccc2)C)C
• InChI: InChI=1S/C21H24N4O2/c1-14(2)20(26)23-18-9-8-15(3)11-17(18)21(27)24(4)13-16-12-22-19-7-5-6-10-25(16)19/h5-12,14H,13H2,1-4H3,(H,23,26)
• InChIKey: PRNFBKINNSUHKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N,5-dimethyl-2-(2-methylpropanamido)benzamide
• IUPAC传统名: N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N,5-dimethyl-2-(2-methylpropanamido)benzamide
• 别名: N-(imidazo[1,2-a]pyridin-3-ylmethyl)-2-(isobutyrylamino)-N,5-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 12.728286
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7079418
• LogD (pH = 7.4): 3.3210742
• Log P: 3.34667
• 摩尔折射率: 108.4039 cm^3
• 极化性: 39.71859 Å^3
• 极化表面积: 66.71 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: 3
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.15
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 5