N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-oxo-1,4-dihydroquinoline-2-carboxamide

• ChemBase ID: 790389
• Molecular Formular: C20H20N4O2
• Molecular Mass: 348.3984
• Monoisotopic Mass: 348.1586259
• SMILES: c1([nH]c2c(c(=O)c1)cccc2)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C(c1cc(=O)c2c([nH]1)cccc2)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C20H20N4O2/c1-12-16(14-6-7-21-9-13(14)10-22-12)11-23-20(26)18-8-19(25)15-4-2-3-5-17(15)24-18/h2-5,8,10,21H,6-7,9,11H2,1H3,(H,23,26)(H,24,25)
• InChIKey: UXCJJHZCKOGALR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-oxo-1,4-dihydroquinoline-2-carboxamide
• IUPAC Traditional name: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-oxo-1H-quinoline-2-carboxamide
• Synonyms: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-oxo-1,4-dihydro-2-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.230986
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.7763195
• LogD (pH = 7.4): -0.25966275
• Log P: 0.36668077
• Molar Refractivity: 102.6477 cm^3
• Polarizability: 37.657227 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.42
• LOG S: -1.65
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 3