N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N,1-dimethylazepane-2-carboxamide

• ChemBase编号: 833494
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: c1(n2c(nc1)cccc2)CN(C(=O)C1N(C)CCCCC1)C
• Canonical SMILES: CN(C(=O)C1CCCCCN1C)Cc1cnc2n1cccc2
• InChI: InChI=1S/C17H24N4O/c1-19-10-6-3-4-8-15(19)17(22)20(2)13-14-12-18-16-9-5-7-11-21(14)16/h5,7,9,11-12,15H,3-4,6,8,10,13H2,1-2H3
• InChIKey: YGKWZQVGTUOSEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N,1-dimethylazepane-2-carboxamide
• IUPAC传统名: N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N,1-dimethylazepane-2-carboxamide
• 别名: N-(imidazo[1,2-a]pyridin-3-ylmethyl)-N,1-dimethyl-2-azepanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8935922
• LogD (pH = 7.4): 0.31010166
• Log P: 1.2462312
• 摩尔折射率: 88.5451 cm^3
• 极化性: 33.703224 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.46
• LOG S: -2.64
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 3