N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 674554
• 分子式: C23H22N4O
• 平均质量: 370.44698
• 单一同位素质量: 370.17936134
• SMILES: c1(cn2c(nc(c2)c2ccccc2)cc1)C(=O)N(Cc1ncc(cc1)CC)C
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)c1ccc2n(c1)cc(n2)c1ccccc1)C
• InChI: InChI=1S/C23H22N4O/c1-3-17-9-11-20(24-13-17)15-26(2)23(28)19-10-12-22-25-21(16-27(22)14-19)18-7-5-4-6-8-18/h4-14,16H,3,15H2,1-2H3
• InChIKey: RDVAFQDQDYXROT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4003546
• LogD (pH = 7.4): 3.6332343
• Log P: 3.6368802
• 摩尔折射率: 111.1481 cm^3
• 极化性: 43.088043 Å^3
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.71
• LOG S: -2.92
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 5