4-[({[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}amino)methyl]hepta-1,6-dien-4-ol

• ChemBase编号: 563564
• 分子式: C24H34N4O2
• 平均质量: 410.55236
• 单一同位素质量: 410.26817635
• SMILES: c1(nc2n(c1CNCC(O)(CC=C)CC=C)ccc(c2)C)C(=O)N1CCCCCC1
• Canonical SMILES: C=CCC(CC=C)(CNCc1c(nc2n1ccc(c2)C)C(=O)N1CCCCCC1)O
• InChI: InChI=1S/C24H34N4O2/c1-4-11-24(30,12-5-2)18-25-17-20-22(23(29)27-13-8-6-7-9-14-27)26-21-16-19(3)10-15-28(20)21/h4-5,10,15-16,25,30H,1-2,6-9,11-14,17-18H2,3H3
• InChIKey: UGVCCARVYCWBKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}amino)methyl]hepta-1,6-dien-4-ol
• IUPAC传统名: 4-[({[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}amino)methyl]hepta-1,6-dien-4-ol
• 别名: 4-[({[2-(1-azepanylcarbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}amino)methyl]-1,6-heptadien-4-ol

理论计算性质

JChem

• Acid pKa: 14.289055
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.19213423
• LogD (pH = 7.4): 1.830791
• Log P: 3.0633543
• 摩尔折射率: 123.0334 cm^3
• 极化性: 46.447243 Å^3
• 极化表面积: 69.87 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.9
• LOG S: -4.01
• 极化表面积: 69.87 Å^2
• 可自由旋转的化学键: 9