[2-(1H-1,3-benzodiazol-2-yl)ethyl]({[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine

• ChemBase编号: 325692
• 分子式: C23H26N6O2
• 平均质量: 418.49154
• 单一同位素质量: 418.2117241
• SMILES: c1(nc2n(c1CNCCc1nc3c([nH]1)cccc3)cccc2C)C(=O)N1CCOCC1
• Canonical SMILES: Cc1cccn2c1nc(c2CNCCc1nc2c([nH]1)cccc2)C(=O)N1CCOCC1
• InChI: InChI=1S/C23H26N6O2/c1-16-5-4-10-29-19(21(27-22(16)29)23(30)28-11-13-31-14-12-28)15-24-9-8-20-25-17-6-2-3-7-18(17)26-20/h2-7,10,24H,8-9,11-15H2,1H3,(H,25,26)
• InChIKey: QQEOPYJFXDGKLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(1H-1,3-benzodiazol-2-yl)ethyl]({[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• IUPAC传统名: [2-(1H-1,3-benzodiazol-2-yl)ethyl]({[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• 别名: 2-(1H-benzimidazol-2-yl)-N-{[8-methyl-2-(4-morpholinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}ethanamine

理论计算性质

JChem

• Acid pKa: 12.438531
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6009927
• LogD (pH = 7.4): 0.39978114
• Log P: 1.5375736
• 摩尔折射率: 119.2269 cm^3
• 极化性: 46.09766 Å^3
• 极化表面积: 87.55 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: 1.34
• LOG S: -4.16
• 极化表面积: 87.55 Å^2
• 可自由旋转的化学键: 6