N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2,3-dimethylquinoxaline-6-carboxamide

• ChemBase ID: 480225
• Molecular Formular: C15H16N6OS
• Molecular Mass: 328.39214
• Monoisotopic Mass: 328.11063016
• SMILES: s1c(nnc1CCNC(=O)c1cc2nc(c(nc2cc1)C)C)N
• Canonical SMILES: Nc1nnc(s1)CCNC(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C15H16N6OS/c1-8-9(2)19-12-7-10(3-4-11(12)18-8)14(22)17-6-5-13-20-21-15(16)23-13/h3-4,7H,5-6H2,1-2H3,(H2,16,21)(H,17,22)
• InChIKey: KKDYFEMOPNJIRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2,3-dimethylquinoxaline-6-carboxamide
• IUPAC Traditional name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2,3-dimethylquinoxaline-6-carboxamide
• Synonyms: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2,3-dimethyl-6-quinoxalinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.08566
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.3010766
• LogD (pH = 7.4): 0.3011564
• Log P: 0.3011575
• Molar Refractivity: 88.7524 cm^3
• Polarizability: 33.757084 Å^3
• Polar Surface Area: 106.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.84
• LOG S: -2.31
• Polar Surface Area: 106.68 Å^2
• Rotatable Bonds: 4