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

• ChemBase ID: 641472
• Molecular Formular: C17H14N4O2
• Molecular Mass: 306.31866
• Monoisotopic Mass: 306.11167571
• SMILES: c12c([nH]c(=O)c(c2)C#N)ccn(c1=O)CCNc1ccccc1
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)CCNc1ccccc1
• InChI: InChI=1S/C17H14N4O2/c18-11-12-10-14-15(20-16(12)22)6-8-21(17(14)23)9-7-19-13-4-2-1-3-5-13/h1-6,8,10,19H,7,9H2,(H,20,22)
• InChIKey: FONSVPHGVQEHSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.840569
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.25255597
• LogD (pH = 7.4): 0.2809327
• Log P: 0.29516298
• Molar Refractivity: 88.9461 cm^3
• Polarizability: 31.815668 Å^3
• Polar Surface Area: 85.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.27
• LOG S: -2.78
• Polar Surface Area: 90.68 Å^2
• Rotatable Bonds: 4