N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 587513
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NC(Cn1cncc1)c1ccccc1
• Canonical SMILES: O=C(c1c(C)cc([nH]c1=O)C)NC(c1ccccc1)Cn1cncc1
• InChI: InChI=1S/C19H20N4O2/c1-13-10-14(2)21-18(24)17(13)19(25)22-16(11-23-9-8-20-12-23)15-6-4-3-5-7-15/h3-10,12,16H,11H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: KOCZWNWKSZJQGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[2-(imidazol-1-yl)-1-phenylethyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.03135
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6262866
• LogD (pH = 7.4): 1.0906031
• Log P: 1.1574395
• 摩尔折射率: 97.1629 cm^3
• 极化性: 36.354427 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: 1.0
• LOG S: -2.51
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 5