5-acetyl-6-methyl-N-(2-methylpropyl)-2-oxo-N-(thiophen-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 510538
• 分子式: C18H22N2O3S
• 平均质量: 346.44388
• 单一同位素质量: 346.13511357
• SMILES: c1(c(=O)[nH]c(c(c1)C(=O)C)C)C(=O)N(Cc1cscc1)CC(C)C
• Canonical SMILES: CC(CN(C(=O)c1cc(C(=O)C)c([nH]c1=O)C)Cc1cscc1)C
• InChI: InChI=1S/C18H22N2O3S/c1-11(2)8-20(9-14-5-6-24-10-14)18(23)16-7-15(13(4)21)12(3)19-17(16)22/h5-7,10-11H,8-9H2,1-4H3,(H,19,22)
• InChIKey: PMDDCVFHXBVELO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-6-methyl-N-(2-methylpropyl)-2-oxo-N-(thiophen-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-acetyl-6-methyl-N-(2-methylpropyl)-2-oxo-N-(thiophen-3-ylmethyl)-1H-pyridine-3-carboxamide
• 别名: 5-acetyl-N-isobutyl-6-methyl-2-oxo-N-(3-thienylmethyl)-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.188851
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9604765
• LogD (pH = 7.4): 1.9598597
• Log P: 1.9604849
• 摩尔折射率: 96.5672 cm^3
• 极化性: 36.05899 Å^3
• 极化表面积: 66.48 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: 1.78
• LOG S: -3.25
• 极化表面积: 70.24 Å^2
• 可自由旋转的化学键: 6