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

• ChemBase编号: 472172
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1ccc(CN2CCCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCCCC1)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C21H28N4O/c26-21(23-20-15-22-19-7-3-6-14-25(19)20)18-10-8-17(9-11-18)16-24-12-4-1-2-5-13-24/h8-11,15H,1-7,12-14,16H2,(H,23,26)
• InChIKey: HLXIOKBNBOVKOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.954745
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.71755517
• LogD (pH = 7.4): 1.3125463
• Log P: 3.2905955
• 摩尔折射率: 105.919 cm^3
• 极化性: 39.917107 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 2.91
• LOG S: -4.25
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4