N-(6-methoxypyridin-3-yl)-5-methyl-2-phenyl-1H-imidazole-4-carboxamide

• ChemBase编号: 864899
• 分子式: C17H16N4O2
• 平均质量: 308.33454
• 单一同位素质量: 308.12732577
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)Nc1cnc(cc1)OC
• Canonical SMILES: COc1ccc(cn1)NC(=O)c1nc([nH]c1C)c1ccccc1
• InChI: InChI=1S/C17H16N4O2/c1-11-15(21-16(19-11)12-6-4-3-5-7-12)17(22)20-13-8-9-14(23-2)18-10-13/h3-10H,1-2H3,(H,19,21)(H,20,22)
• InChIKey: VFGQNWFGPRSALL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-methoxypyridin-3-yl)-5-methyl-2-phenyl-1H-imidazole-4-carboxamide
• IUPAC传统名: N-(6-methoxypyridin-3-yl)-5-methyl-2-phenyl-1H-imidazole-4-carboxamide
• 别名: N-(6-methoxy-3-pyridinyl)-5-methyl-2-phenyl-1H-imidazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.976419
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7699525
• LogD (pH = 7.4): 2.774867
• Log P: 2.7759564
• 摩尔折射率: 99.0454 cm^3
• 极化性: 33.411213 Å^3
• 极化表面积: 79.9 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: 4
• 质子供体: 2
• Log P: 3.34
• LOG S: -4.3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 4