N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-(naphthalen-1-yl)pyridine-3-carboxamide

• ChemBase编号: 577721
• 分子式: C23H22N4O
• 平均质量: 370.44698
• 单一同位素质量: 370.17936134
• SMILES: c1(n(ccn1)C)CN(C(=O)c1cnc(c2c3c(ccc2)cccc3)cc1)CC
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)c1cccc2c1cccc2)Cc1nccn1C
• InChI: InChI=1S/C23H22N4O/c1-3-27(16-22-24-13-14-26(22)2)23(28)18-11-12-21(25-15-18)20-10-6-8-17-7-4-5-9-19(17)20/h4-15H,3,16H2,1-2H3
• InChIKey: RUXXPPFAFXNHQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-(naphthalen-1-yl)pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-N-[(1-methylimidazol-2-yl)methyl]-6-(naphthalen-1-yl)pyridine-3-carboxamide
• 别名: N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-(1-naphthyl)nicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7863014
• LogD (pH = 7.4): 3.3181
• Log P: 3.3357718
• 摩尔折射率: 110.527 cm^3
• 极化性: 44.498695 Å^3
• 极化表面积: 51.02 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: 2.62
• LOG S: -4.14
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5