6-ethyl-N-[3-(1H-imidazol-1-yl)propyl]-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 465035
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)NCCCn1cncc1
• Canonical SMILES: CCc1c(C)cc(c(=O)n1C)C(=O)NCCCn1cncc1
• InChI: InChI=1S/C16H22N4O2/c1-4-14-12(2)10-13(16(22)19(14)3)15(21)18-6-5-8-20-9-7-17-11-20/h7,9-11H,4-6,8H2,1-3H3,(H,18,21)
• InChIKey: FVKMPHQVNFLRSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-[3-(1H-imidazol-1-yl)propyl]-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-ethyl-N-[3-(imidazol-1-yl)propyl]-1,5-dimethyl-2-oxopyridine-3-carboxamide
• 别名: 6-ethyl-N-[3-(1H-imidazol-1-yl)propyl]-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.302992
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3534789
• LogD (pH = 7.4): 0.11069219
• Log P: 0.17935754
• 摩尔折射率: 87.1662 cm^3
• 极化性: 32.29708 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: 0.4
• LOG S: -1.75
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 6