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

• ChemBase编号: 457687
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: c1(c(=O)[nH]c(cc1)c1ccccc1)C(=O)NCc1n(c(nc1)SC)C
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)c1ccc([nH]c1=O)c1ccccc1
• InChI: InChI=1S/C18H18N4O2S/c1-22-13(11-20-18(22)25-2)10-19-16(23)14-8-9-15(21-17(14)24)12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,19,23)(H,21,24)
• InChIKey: DAIJXNVTFNICFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.109871
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2861354
• LogD (pH = 7.4): 1.3787798
• Log P: 1.3808904
• 摩尔折射率: 101.0954 cm^3
• 极化性: 37.571285 Å^3
• 极化表面积: 76.02 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: 3
• 质子供体: 2
• Log P: 1.2
• LOG S: -2.81
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 5