2-({[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}(methyl)amino)propanamide

• ChemBase编号: 670807
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(c(n2c(n1)cc(cc2)C)CN(C(C(=O)N)C)C)C(=O)N1CCCCCC1
• Canonical SMILES: CN(C(C(=O)N)C)Cc1c(nc2n1ccc(c2)C)C(=O)N1CCCCCC1
• InChI: InChI=1S/C20H29N5O2/c1-14-8-11-25-16(13-23(3)15(2)19(21)26)18(22-17(25)12-14)20(27)24-9-6-4-5-7-10-24/h8,11-12,15H,4-7,9-10,13H2,1-3H3,(H2,21,26)
• InChIKey: DISQEXYPLUPERE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}(methyl)amino)propanamide
• IUPAC传统名: 2-({[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}(methyl)amino)propanamide
• 别名: N~2~-{[2-(azepan-1-ylcarbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}-N~2~-methylalaninamide

理论计算性质

JChem

• Acid pKa: 15.579317
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.38580656
• LogD (pH = 7.4): 1.3098493
• Log P: 1.3529512
• 摩尔折射率: 107.0413 cm^3
• 极化性: 40.159157 Å^3
• 极化表面积: 83.94 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: 4
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.75
• 极化表面积: 83.94 Å^2
• 可自由旋转的化学键: 5