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

• ChemBase编号: 440224
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(c(=O)n(c(cc1C)C)CC)C(=O)NC(Cn1cncc1)C(C)(C)C
• Canonical SMILES: CCn1c(C)cc(c(c1=O)C(=O)NC(C(C)(C)C)Cn1cncc1)C
• InChI: InChI=1S/C19H28N4O2/c1-7-23-14(3)10-13(2)16(18(23)25)17(24)21-15(19(4,5)6)11-22-9-8-20-12-22/h8-10,12,15H,7,11H2,1-6H3,(H,21,24)
• InChIKey: XKIWEDPBWNETRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.331933
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1043067
• LogD (pH = 7.4): 1.5686785
• Log P: 1.6357545
• 摩尔折射率: 100.3379 cm^3
• 极化性: 37.813942 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 1.76
• LOG S: -3.21
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 6