2,5-dioxo-6-[4-(pyridin-2-yl)butyl]-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 470775
• Molecular Formular: C18H16N4O2
• Molecular Mass: 320.34524
• Monoisotopic Mass: 320.12732577
• SMILES: c12c([nH]c(=O)c(c2)C#N)ccn(c1=O)CCCCc1ncccc1
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)CCCCc1ccccn1
• InChI: InChI=1S/C18H16N4O2/c19-12-13-11-15-16(21-17(13)23)7-10-22(18(15)24)9-4-2-6-14-5-1-3-8-20-14/h1,3,5,7-8,10-11H,2,4,6,9H2,(H,21,23)
• InChIKey: RPWVELPEOSYTKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxo-6-[4-(pyridin-2-yl)butyl]-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 2,5-dioxo-6-[4-(pyridin-2-yl)butyl]-1H-1,6-naphthyridine-3-carbonitrile
• Synonyms: 2,5-dioxo-6-(4-pyridin-2-ylbutyl)-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.840823
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.24639283
• LogD (pH = 7.4): 0.5589859
• Log P: 0.57917917
• Molar Refractivity: 90.6522 cm^3
• Polarizability: 33.383335 Å^3
• Polar Surface Area: 86.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.06
• LOG S: -1.76
• Polar Surface Area: 91.54 Å^2
• Rotatable Bonds: 5