6-{[4-(hydroxymethyl)phenyl]methyl}-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 655240
• Molecular Formular: C17H13N3O3
• Molecular Mass: 307.30342
• Monoisotopic Mass: 307.09569129
• SMILES: c12c(=O)n(ccc1[nH]c(=O)c(c2)C#N)Cc1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)Cn1ccc2c(c1=O)cc(c(=O)[nH]2)C#N
• InChI: InChI=1S/C17H13N3O3/c18-8-13-7-14-15(19-16(13)22)5-6-20(17(14)23)9-11-1-3-12(10-21)4-2-11/h1-7,21H,9-10H2,(H,19,22)
• InChIKey: GWPMQFKQGLORMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[4-(hydroxymethyl)phenyl]methyl}-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 6-{[4-(hydroxymethyl)phenyl]methyl}-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile
• Synonyms: 6-[4-(hydroxymethyl)benzyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.840395
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.022388346
• LogD (pH = 7.4): -0.035894737
• Log P: -0.022212677
• Molar Refractivity: 86.0918 cm^3
• Polarizability: 31.296356 Å^3
• Polar Surface Area: 93.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.04
• LOG S: -2.13
• Polar Surface Area: 98.88 Å^2
• Rotatable Bonds: 3