4-[2-({[2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amino)ethyl]phenol

• ChemBase编号: 713619
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(nc2n(c1CNCCc1ccc(cc1)O)cccc2)C(=O)N1CCOCC1
• Canonical SMILES: Oc1ccc(cc1)CCNCc1c(nc2n1cccc2)C(=O)N1CCOCC1
• InChI: InChI=1S/C21H24N4O3/c26-17-6-4-16(5-7-17)8-9-22-15-18-20(21(27)24-11-13-28-14-12-24)23-19-3-1-2-10-25(18)19/h1-7,10,22,26H,8-9,11-15H2
• InChIKey: KLMAJACJQMDKNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.274717
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5701836
• LogD (pH = 7.4): -0.026230773
• Log P: 1.1896852
• 摩尔折射率: 107.9847 cm^3
• 极化性: 40.631844 Å^3
• 极化表面积: 79.1 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: 6
• 质子供体: 2
• Log P: 0.98
• LOG S: -3.32
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 6