4-[1-({[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amino)ethyl]hepta-1,6-dien-4-ol

• ChemBase编号: 565655
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: c1(c(n2c(n1)c(ccc2)C)CNC(C(O)(CC=C)CC=C)C)C(=O)N1CCOCC1
• Canonical SMILES: C=CCC(C(NCc1c(nc2n1cccc2C)C(=O)N1CCOCC1)C)(CC=C)O
• InChI: InChI=1S/C23H32N4O3/c1-5-9-23(29,10-6-2)18(4)24-16-19-20(22(28)26-12-14-30-15-13-26)25-21-17(3)8-7-11-27(19)21/h5-8,11,18,24,29H,1-2,9-10,12-16H2,3-4H3
• InChIKey: VBAZHBKFHILGFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-({[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amino)ethyl]hepta-1,6-dien-4-ol
• IUPAC传统名: 4-[1-({[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amino)ethyl]hepta-1,6-dien-4-ol
• 别名: 4-[1-({[8-methyl-2-(4-morpholinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amino)ethyl]-1,6-heptadien-4-ol

理论计算性质

JChem

• Log P: 1.966494
• 摩尔折射率: 119.7837 cm^3
• 极化性: 45.297745 Å^3
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 14.080062
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9505186
• LogD (pH = 7.4): 0.65667826

Provided by Chembridge

• Log P: 1.62
• LOG S: -3.53
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 6
• 质子供体: 2