6-methyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 776634
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NCCOc1c2nc(ccc2ccc1)C
• Canonical SMILES: Cc1ccc2c(n1)c(OCCNC(=O)c1nc3n(c1)cc(cc3)C)ccc2
• InChI: InChI=1S/C21H20N4O2/c1-14-6-9-19-24-17(13-25(19)12-14)21(26)22-10-11-27-18-5-3-4-16-8-7-15(2)23-20(16)18/h3-9,12-13H,10-11H2,1-2H3,(H,22,26)
• InChIKey: VQDYTEXREAZSQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-methyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-methyl-N-{2-[(2-methyl-8-quinolinyl)oxy]ethyl}imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.95
• LOG S: -5.46

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.645814
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.653237
• LogD (pH = 7.4): 2.666047
• Log P: 2.6662118
• 摩尔折射率: 103.6457 cm^3
• 极化性: 40.228214 Å^3
• 极化表面积: 68.52 Å^2