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

• ChemBase编号: 846943
• 分子式: C25H32N4O2
• 平均质量: 420.54718
• 单一同位素质量: 420.25252628
• SMILES: c1(c(n2c(n1)cc(cc2)C)CN(CC(c1ccccc1)O)C)C(=O)N1CCCCCC1
• Canonical SMILES: CN(Cc1c(nc2n1ccc(c2)C)C(=O)N1CCCCCC1)CC(c1ccccc1)O
• InChI: InChI=1S/C25H32N4O2/c1-19-12-15-29-21(17-27(2)18-22(30)20-10-6-5-7-11-20)24(26-23(29)16-19)25(31)28-13-8-3-4-9-14-28/h5-7,10-12,15-16,22,30H,3-4,8-9,13-14,17-18H2,1-2H3
• InChIKey: YWEUUPIJJXPPGJ-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)-1-phenylethan-1-ol
• IUPAC传统名: 2-({[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}(methyl)amino)-1-phenylethanol
• 别名: 2-[{[2-(1-azepanylcarbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}(methyl)amino]-1-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.111451
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9395397
• LogD (pH = 7.4): 2.6683362
• Log P: 3.2072845
• 摩尔折射率: 125.2157 cm^3
• 极化性: 47.31185 Å^3
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.09
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 6