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

• ChemBase ID: 583873
• Molecular Formular: C16H17N5OS
• Molecular Mass: 327.40408
• Monoisotopic Mass: 327.11538119
• SMILES: n1c(scc1CCNC(=O)c1cc2nc(c(nc2cc1)C)C)N
• Canonical SMILES: Nc1scc(n1)CCNC(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C16H17N5OS/c1-9-10(2)20-14-7-11(3-4-13(14)19-9)15(22)18-6-5-12-8-23-16(17)21-12/h3-4,7-8H,5-6H2,1-2H3,(H2,17,21)(H,18,22)
• InChIKey: ZQIBSYGWOQEGLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.803633
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1340852
• LogD (pH = 7.4): 1.1924098
• Log P: 1.1932096
• Molar Refractivity: 88.7804 cm^3
• Polarizability: 34.5999 Å^3
• Polar Surface Area: 93.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.08
• LOG S: -2.51
• Polar Surface Area: 93.79 Å^2
• Rotatable Bonds: 4