N-cyclopropyl-6-ethyl-N-[(3-methylthiophen-2-yl)methyl]-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 549779
• 分子式: C17H20N2O2S
• 平均质量: 316.4179
• 单一同位素质量: 316.12454889
• SMILES: c1(C(=O)N(Cc2c(ccs2)C)C2CC2)cc(=O)[nH]c(c1)CC
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)N(C1CC1)Cc1sccc1C
• InChI: InChI=1S/C17H20N2O2S/c1-3-13-8-12(9-16(20)18-13)17(21)19(14-4-5-14)10-15-11(2)6-7-22-15/h6-9,14H,3-5,10H2,1-2H3,(H,18,20)
• InChIKey: WPLMJKHIHPICMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-6-ethyl-N-[(3-methylthiophen-2-yl)methyl]-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-2-ethyl-N-[(3-methylthiophen-2-yl)methyl]-6-oxo-1H-pyridine-4-carboxamide
• 别名: N-cyclopropyl-6-ethyl-N-[(3-methyl-2-thienyl)methyl]-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.937904
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4332583
• LogD (pH = 7.4): 2.4331493
• Log P: 2.433261
• 摩尔折射率: 89.7581 cm^3
• 极化性: 33.32269 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.74
• LOG S: -2.99
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 5