6-[2-(naphthalen-1-yl)ethyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 597126
• Molecular Formular: C21H15N3O2
• Molecular Mass: 341.3627
• Monoisotopic Mass: 341.11642674
• SMILES: c12c([nH]c(=O)c(c2)C#N)ccn(c1=O)CCc1c2c(ccc1)cccc2
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)CCc1cccc2c1cccc2
• InChI: InChI=1S/C21H15N3O2/c22-13-16-12-18-19(23-20(16)25)9-11-24(21(18)26)10-8-15-6-3-5-14-4-1-2-7-17(14)15/h1-7,9,11-12H,8,10H2,(H,23,25)
• InChIKey: WIVWOMYKYGDICS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(naphthalen-1-yl)ethyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 6-[2-(naphthalen-1-yl)ethyl]-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile
• Synonyms: 6-[2-(1-naphthyl)ethyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.8405695
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0230994
• LogD (pH = 7.4): 2.0095983
• Log P: 2.0232751
• Molar Refractivity: 100.4811 cm^3
• Polarizability: 38.1727 Å^3
• Polar Surface Area: 73.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.78
• LOG S: -3.47
• Polar Surface Area: 78.65 Å^2
• Rotatable Bonds: 3