2-({[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}(methyl)amino)-N-methylacetamide

• ChemBase编号: 581936
• 分子式: C20H28ClN5O2
• 平均质量: 405.92162
• 单一同位素质量: 405.19315284
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN(CC(=O)NC)C)C(=O)N1CCCCCCC1
• Canonical SMILES: CNC(=O)CN(Cc1c(nc2n1cc(Cl)cc2)C(=O)N1CCCCCCC1)C
• InChI: InChI=1S/C20H28ClN5O2/c1-22-18(27)14-24(2)13-16-19(23-17-9-8-15(21)12-26(16)17)20(28)25-10-6-4-3-5-7-11-25/h8-9,12H,3-7,10-11,13-14H2,1-2H3,(H,22,27)
• InChIKey: WXWAGIUVTVTYCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}(methyl)amino)-N-methylacetamide
• IUPAC传统名: 2-({[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}(methyl)amino)-N-methylacetamide
• 别名: N~2~-{[2-(azocan-1-ylcarbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}-N~1~,N~2~-dimethylglycinamide

理论计算性质

Provided by Chembridge

• 极化表面积: 69.95 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.6

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.531137
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8471671
• LogD (pH = 7.4): 1.521888
• Log P: 1.5430549
• 摩尔折射率: 111.8087 cm^3
• 极化性: 42.136703 Å^3
• 极化表面积: 69.95 Å^2