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

• ChemBase编号: 569766
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(c(n2c(n1)cc(cc2)C)CN1CC(C1)O)C(=O)N1CCCCCC1
• Canonical SMILES: OC1CN(C1)Cc1c(nc2n1ccc(c2)C)C(=O)N1CCCCCC1
• InChI: InChI=1S/C19H26N4O2/c1-14-6-9-23-16(13-21-11-15(24)12-21)18(20-17(23)10-14)19(25)22-7-4-2-3-5-8-22/h6,9-10,15,24H,2-5,7-8,11-13H2,1H3
• InChIKey: KFQVOVKNXZKDLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.792357
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9692018
• LogD (pH = 7.4): 1.3047856
• Log P: 1.3112863
• 摩尔折射率: 98.6341 cm^3
• 极化性: 36.998096 Å^3
• 极化表面积: 61.08 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: 4
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.27
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 3