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

• ChemBase编号: 772503
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)NC(Cn1cncc1)C(C)(C)C
• Canonical SMILES: O=C(c1ccc([nH]c1=O)C(C)C)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C18H26N4O2/c1-12(2)14-7-6-13(16(23)20-14)17(24)21-15(18(3,4)5)10-22-9-8-19-11-22/h6-9,11-12,15H,10H2,1-5H3,(H,20,23)(H,21,24)
• InChIKey: CAXKXEYBESKMJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.694556
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1679547
• LogD (pH = 7.4): 1.6321332
• Log P: 1.6994044
• 摩尔折射率: 95.4062 cm^3
• 极化性: 35.974228 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.16
• LOG S: -2.6
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 6