7-amino-4-(quinolin-5-yl)-1,2,3,4-tetrahydro-1,8-naphthyridin-2-one

• ChemBase ID: 558373
• Molecular Formular: C17H14N4O
• Molecular Mass: 290.31926
• Monoisotopic Mass: 290.11676109
• SMILES: c12NC(=O)CC(c2ccc(n1)N)c1c2c(nccc2)ccc1
• Canonical SMILES: O=C1Nc2nc(N)ccc2C(C1)c1cccc2c1cccn2
• InChI: InChI=1S/C17H14N4O/c18-15-7-6-12-13(9-16(22)21-17(12)20-15)10-3-1-5-14-11(10)4-2-8-19-14/h1-8,13H,9H2,(H3,18,20,21,22)
• InChIKey: CHQUXZVTASWZAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-4-(quinolin-5-yl)-1,2,3,4-tetrahydro-1,8-naphthyridin-2-one
• IUPAC Traditional name: 7-amino-4-(quinolin-5-yl)-3,4-dihydro-1H-1,8-naphthyridin-2-one
• Synonyms: 7-amino-4-quinolin-5-yl-3,4-dihydro-1,8-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.934324
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8731314
• LogD (pH = 7.4): 2.2304657
• Log P: 2.2374132
• Molar Refractivity: 85.9213 cm^3
• Polarizability: 32.779358 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.99
• LOG S: -3.02
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 1