N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase ID: 485871
• Molecular Formular: C16H16N4O2S
• Molecular Mass: 328.38884
• Monoisotopic Mass: 328.09939677
• SMILES: c1(c2c([nH]c(=O)c1)cccc2)C(=O)NCc1n(c(nc1)SC)C
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)c1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C16H16N4O2S/c1-20-10(9-18-16(20)23-2)8-17-15(22)12-7-14(21)19-13-6-4-3-5-11(12)13/h3-7,9H,8H2,1-2H3,(H,17,22)(H,19,21)
• InChIKey: ANYCDKSRMFGXBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC Traditional name: N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}-2-oxo-1H-quinoline-4-carboxamide
• Synonyms: N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-2-oxo-1,2-dihydro-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.359563
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4723647
• LogD (pH = 7.4): 1.565749
• Log P: 1.5671104
• Molar Refractivity: 92.5711 cm^3
• Polarizability: 34.122314 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.85
• LOG S: -2.32
• Polar Surface Area: 79.78 Å^2
• Rotatable Bonds: 4