2,3-dimethyl-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}quinoxaline-6-carboxamide

• ChemBase ID: 403364
• Molecular Formular: C16H17N5OS2
• Molecular Mass: 359.46908
• Monoisotopic Mass: 359.08745219
• SMILES: s1c(nnc1C)SCCNC(=O)c1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: Cc1nnc(s1)SCCNC(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C16H17N5OS2/c1-9-10(2)19-14-8-12(4-5-13(14)18-9)15(22)17-6-7-23-16-21-20-11(3)24-16/h4-5,8H,6-7H2,1-3H3,(H,17,22)
• InChIKey: WAHRKRXACBLPPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}quinoxaline-6-carboxamide
• IUPAC Traditional name: 2,3-dimethyl-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}quinoxaline-6-carboxamide
• Synonyms: 2,3-dimethyl-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethyl}-6-quinoxalinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.802611
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.388669
• LogD (pH = 7.4): 1.3887475
• Log P: 1.3887485
• Molar Refractivity: 96.9048 cm^3
• Polarizability: 37.454857 Å^3
• Polar Surface Area: 80.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.39
• LOG S: -3.86
• Polar Surface Area: 80.66 Å^2
• Rotatable Bonds: 5