4,6-dimethyl-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 342254
• 分子式: C15H20N4O2S
• 平均质量: 320.4099
• 单一同位素质量: 320.1306969
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCCSCc1c(nc[nH]1)C
• Canonical SMILES: Cc1cc(C)c(c(=O)[nH]1)C(=O)NCCSCc1[nH]cnc1C
• InChI: InChI=1S/C15H20N4O2S/c1-9-6-10(2)19-15(21)13(9)14(20)16-4-5-22-7-12-11(3)17-8-18-12/h6,8H,4-5,7H2,1-3H3,(H,16,20)(H,17,18)(H,19,21)
• InChIKey: NBMDQSFBKPBDCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 4,6-dimethyl-N-(2-{[(5-methyl-3H-imidazol-4-yl)methyl]sulfanyl}ethyl)-2-oxo-1H-pyridine-3-carboxamide
• 别名: 4,6-dimethyl-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]thio}ethyl)-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.034595
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.1224461
• LogD (pH = 7.4): -0.39314952
• Log P: -0.34366947
• 摩尔折射率: 90.3051 cm^3
• 极化性: 33.45175 Å^3
• 极化表面积: 86.88 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: 3
• Log P: 0.13
• LOG S: -2.96
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 6