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

• ChemBase ID: 421421
• Molecular Formular: C16H18N6OS
• Molecular Mass: 342.41872
• Monoisotopic Mass: 342.12628023
• SMILES: c1(sc(nn1)N)C(NC(=O)c1cc2nc(c(nc2cc1)C)C)(C)C
• Canonical SMILES: Nc1nnc(s1)C(NC(=O)c1ccc2c(c1)nc(c(n2)C)C)(C)C
• InChI: InChI=1S/C16H18N6OS/c1-8-9(2)19-12-7-10(5-6-11(12)18-8)13(23)20-16(3,4)14-21-22-15(17)24-14/h5-7H,1-4H3,(H2,17,22)(H,20,23)
• InChIKey: WGEOUGZTMUVWQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.011451
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0655963
• LogD (pH = 7.4): 1.0656738
• Log P: 1.0656749
• Molar Refractivity: 93.2602 cm^3
• Polarizability: 35.59383 Å^3
• Polar Surface Area: 106.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.37
• LOG S: -2.87
• Polar Surface Area: 106.68 Å^2
• Rotatable Bonds: 3