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

• ChemBase编号: 504421
• 分子式: C14H18N4O2
• 平均质量: 274.31832
• 单一同位素质量: 274.14297584
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(c1ccc([nH]c1=O)C(C)C)NCCc1c[nH]cn1
• InChI: InChI=1S/C14H18N4O2/c1-9(2)12-4-3-11(14(20)18-12)13(19)16-6-5-10-7-15-8-17-10/h3-4,7-9H,5-6H2,1-2H3,(H,15,17)(H,16,19)(H,18,20)
• InChIKey: ZKWKUTFJHKOHNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.693009
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.7542069
• LogD (pH = 7.4): -0.017327532
• Log P: 0.034894094
• 摩尔折射率: 77.3978 cm^3
• 极化性: 28.622929 Å^3
• 极化表面积: 86.88 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: 3
• Log P: -0.61
• LOG S: -1.99
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 5