5-methyl-N-[(3-methylpyridin-2-yl)methyl]-2-phenyl-1H-imidazole-4-carboxamide

• ChemBase编号: 569212
• 分子式: C18H18N4O
• 平均质量: 306.36172
• 单一同位素质量: 306.14806122
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)NCc1ncccc1C
• Canonical SMILES: O=C(c1nc([nH]c1C)c1ccccc1)NCc1ncccc1C
• InChI: InChI=1S/C18H18N4O/c1-12-7-6-10-19-15(12)11-20-18(23)16-13(2)21-17(22-16)14-8-4-3-5-9-14/h3-10H,11H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: AEQXUWYGMBHDBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[(3-methylpyridin-2-yl)methyl]-2-phenyl-1H-imidazole-4-carboxamide
• IUPAC传统名: 5-methyl-N-[(3-methylpyridin-2-yl)methyl]-2-phenyl-1H-imidazole-4-carboxamide
• 别名: 5-methyl-N-[(3-methylpyridin-2-yl)methyl]-2-phenyl-1H-imidazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.60968
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5767477
• LogD (pH = 7.4): 2.6377666
• Log P: 2.640968
• 摩尔折射率: 99.8419 cm^3
• 极化性: 34.31485 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.98
• LOG S: -2.68
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4