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

• ChemBase编号: 457214
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(C(=O)NC(Cn2cncc2)C(C)(C)C)cc(=O)[nH]c(c1)CC
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C17H24N4O2/c1-5-13-8-12(9-15(22)19-13)16(23)20-14(17(2,3)4)10-21-7-6-18-11-21/h6-9,11,14H,5,10H2,1-4H3,(H,19,22)(H,20,23)
• InChIKey: COSJTFLRNNBSDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.938065
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6507926
• LogD (pH = 7.4): 1.115055
• Log P: 1.1822424
• 摩尔折射率: 90.8595 cm^3
• 极化性: 34.13521 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: 0.82
• LOG S: -2.21
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 6