6-methoxy-N-[(5-methylpyrazin-2-yl)methyl]-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase ID: 378200
• Molecular Formular: C17H18N4O3
• Molecular Mass: 326.34982
• Monoisotopic Mass: 326.13789046
• SMILES: c12C(C(=O)NCc3ncc(nc3)C)CC(=O)Nc1ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C17H18N4O3/c1-10-7-19-11(8-18-10)9-20-17(23)14-6-16(22)21-15-4-3-12(24-2)5-13(14)15/h3-5,7-8,14H,6,9H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: XFJVVNHVRNMQRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-N-[(5-methylpyrazin-2-yl)methyl]-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC Traditional name: 6-methoxy-N-[(5-methylpyrazin-2-yl)methyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• Synonyms: 6-methoxy-N-[(5-methyl-2-pyrazinyl)methyl]-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.240204
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.49961928
• LogD (pH = 7.4): -0.49960488
• Log P: -0.49960414
• Molar Refractivity: 87.976 cm^3
• Polarizability: 33.323654 Å^3
• Polar Surface Area: 93.21 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: -0.56
• LOG S: -2.41
• Polar Surface Area: 93.21 Å^2
• Rotatable Bonds: 4