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

• ChemBase编号: 337652
• 分子式: C23H28N4O3
• 平均质量: 408.49342
• 单一同位素质量: 408.21614078
• SMILES: c1(c(n(c(cc1=O)C)Cc1c(OC)cccc1)CC)C(=O)NCCCn1cncc1
• Canonical SMILES: CCc1c(C(=O)NCCCn2cncc2)c(=O)cc(n1Cc1ccccc1OC)C
• InChI: InChI=1S/C23H28N4O3/c1-4-19-22(23(29)25-10-7-12-26-13-11-24-16-26)20(28)14-17(2)27(19)15-18-8-5-6-9-21(18)30-3/h5-6,8-9,11,13-14,16H,4,7,10,12,15H2,1-3H3,(H,25,29)
• InChIKey: PPJYPODYFHBRDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-[3-(1H-imidazol-1-yl)propyl]-1-[(2-methoxyphenyl)methyl]-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-ethyl-N-[3-(imidazol-1-yl)propyl]-1-[(2-methoxyphenyl)methyl]-6-methyl-4-oxopyridine-3-carboxamide
• 别名: 2-ethyl-N-[3-(1H-imidazol-1-yl)propyl]-1-(2-methoxybenzyl)-6-methyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.179881
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5882958
• LogD (pH = 7.4): 2.052467
• Log P: 2.1211324
• 摩尔折射率: 119.7482 cm^3
• 极化性: 44.398655 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.3
• LOG S: -4.18
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 7