3-(2-ethylbutanamido)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-4-methylbenzamide

• ChemBase编号: 415322
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1cc(NC(=O)C(CC)CC)c(cc1)C
• Canonical SMILES: CCC(C(=O)Nc1cc(ccc1C)C(=O)Nc1cnc2n1CCCC2)CC
• InChI: InChI=1S/C21H28N4O2/c1-4-15(5-2)20(26)23-17-12-16(10-9-14(17)3)21(27)24-19-13-22-18-8-6-7-11-25(18)19/h9-10,12-13,15H,4-8,11H2,1-3H3,(H,23,26)(H,24,27)
• InChIKey: MLRJLILYOBRSJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethylbutanamido)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-4-methylbenzamide
• IUPAC传统名: 3-(2-ethylbutanamido)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-4-methylbenzamide
• 别名: 3-[(2-ethylbutanoyl)amino]-4-methyl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.524177
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2722294
• LogD (pH = 7.4): 3.9093688
• Log P: 3.9380553
• 摩尔折射率: 108.9409 cm^3
• 极化性: 40.24288 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.43
• LOG S: -4.82
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 6