N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-6-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 470926
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: c1(C(=O)NC(Cn2cncc2)c2ccccc2)cc(=O)[nH]c(c1)C
• Canonical SMILES: O=C(c1cc(C)[nH]c(=O)c1)NC(c1ccccc1)Cn1cncc1
• InChI: InChI=1S/C18H18N4O2/c1-13-9-15(10-17(23)20-13)18(24)21-16(11-22-8-7-19-12-22)14-5-3-2-4-6-14/h2-10,12,16H,11H2,1H3,(H,20,23)(H,21,24)
• InChIKey: VIGPIQAVALMCRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-6-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: N-[2-(imidazol-1-yl)-1-phenylethyl]-2-methyl-6-oxo-1H-pyridine-4-carboxamide
• 别名: N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-6-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.966742
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.23073559
• LogD (pH = 7.4): 0.6950383
• Log P: 0.76188904
• 摩尔折射率: 92.8058 cm^3
• 极化性: 34.51422 Å^3
• 极化表面积: 76.02 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: 2
• Log P: 0.43
• LOG S: -1.92
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 5