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

• ChemBase编号: 624134
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: c1(c(n2c(n1)cccc2)CN(CCO)CC)C(=O)N1CCOCC1
• Canonical SMILES: OCCN(Cc1c(nc2n1cccc2)C(=O)N1CCOCC1)CC
• InChI: InChI=1S/C17H24N4O3/c1-2-19(7-10-22)13-14-16(17(23)20-8-11-24-12-9-20)18-15-5-3-4-6-21(14)15/h3-6,22H,2,7-13H2,1H3
• InChIKey: LVFKDFYEXXYVDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.592541
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.514847
• LogD (pH = 7.4): -0.7860597
• Log P: -0.24700445
• 摩尔折射率: 92.9718 cm^3
• 极化性: 34.832603 Å^3
• 极化表面积: 70.31 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: -0.52
• LOG S: -2.49
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 6