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

• ChemBase编号: 452474
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1ccc(CNC(=O)C(C)C)cc1
• Canonical SMILES: O=C(C(C)C)NCc1ccc(cc1)C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C19H24N4O2/c1-13(2)18(24)21-11-14-6-8-15(9-7-14)19(25)22-17-12-20-16-5-3-4-10-23(16)17/h6-9,12-13H,3-5,10-11H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: DAOZQRASKGKRTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.910754
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.576536
• LogD (pH = 7.4): 2.2137103
• Log P: 2.2424011
• 摩尔折射率: 97.7519 cm^3
• 极化性: 36.647903 Å^3
• 极化表面积: 76.02 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: 2
• Log P: 1.21
• LOG S: -2.72
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 5