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

• ChemBase编号: 510640
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)CCCN1CCCCCC1
• Canonical SMILES: O=C(Nc1cnc2n1CCCC2)CCCN1CCCCCC1
• InChI: InChI=1S/C17H28N4O/c22-17(9-7-12-20-10-4-1-2-5-11-20)19-16-14-18-15-8-3-6-13-21(15)16/h14H,1-13H2,(H,19,22)
• InChIKey: NDCBMAGJOPJLIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.832375
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1926193
• LogD (pH = 7.4): -0.6552309
• Log P: 1.9121969
• 摩尔折射率: 89.5892 cm^3
• 极化性: 34.032993 Å^3
• 极化表面积: 50.16 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: 2.47
• LOG S: -3.53
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5