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

• ChemBase编号: 490013
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c1(c(=O)[nH]c(cc1)c1ccccc1)C(=O)NCCSCc1c(nc[nH]1)C
• Canonical SMILES: O=C(c1ccc([nH]c1=O)c1ccccc1)NCCSCc1[nH]cnc1C
• InChI: InChI=1S/C19H20N4O2S/c1-13-17(22-12-21-13)11-26-10-9-20-18(24)15-7-8-16(23-19(15)25)14-5-3-2-4-6-14/h2-8,12H,9-11H2,1H3,(H,20,24)(H,21,22)(H,23,25)
• InChIKey: HDKICIUNPSOJEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.110205
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.2699838
• LogD (pH = 7.4): 0.45866102
• Log P: 0.5088011
• 摩尔折射率: 105.8871 cm^3
• 极化性: 39.415028 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.15
• LOG S: -2.87
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 7