2,3-dimethyl-N-[2-(pyridin-2-ylsulfanyl)ethyl]quinoxaline-6-carboxamide

• ChemBase ID: 681939
• Molecular Formular: C18H18N4OS
• Molecular Mass: 338.42672
• Monoisotopic Mass: 338.12013222
• SMILES: n1c2c(nc(c1C)C)ccc(C(=O)NCCSc1ncccc1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)NCCSc1ccccn1
• InChI: InChI=1S/C18H18N4OS/c1-12-13(2)22-16-11-14(6-7-15(16)21-12)18(23)20-9-10-24-17-5-3-4-8-19-17/h3-8,11H,9-10H2,1-2H3,(H,20,23)
• InChIKey: CNCACJBLPGFESK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl-N-[2-(pyridin-2-ylsulfanyl)ethyl]quinoxaline-6-carboxamide
• IUPAC Traditional name: 2,3-dimethyl-N-[2-(pyridin-2-ylsulfanyl)ethyl]quinoxaline-6-carboxamide
• Synonyms: 2,3-dimethyl-N-[2-(2-pyridinylthio)ethyl]-6-quinoxalinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.802617
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1795247
• LogD (pH = 7.4): 2.1831267
• Log P: 2.1831727
• Molar Refractivity: 95.8162 cm^3
• Polarizability: 37.859974 Å^3
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.4
• LOG S: -3.72
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 5