6-(3-hydroxybutyl)-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 862972
• Molecular Formular: C13H13N3O3
• Molecular Mass: 259.26062
• Monoisotopic Mass: 259.09569129
• SMILES: c12c([nH]c(=O)c(c2)C#N)ccn(c1=O)CCC(O)C
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)CCC(O)C
• InChI: InChI=1S/C13H13N3O3/c1-8(17)2-4-16-5-3-11-10(13(16)19)6-9(7-14)12(18)15-11/h3,5-6,8,17H,2,4H2,1H3,(H,15,18)
• InChIKey: HYJAANJJENWQOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-hydroxybutyl)-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 6-(3-hydroxybutyl)-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile
• Synonyms: 6-(3-hydroxybutyl)-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.840575
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1930789
• LogD (pH = 7.4): -1.2065798
• Log P: -1.1929033
• Molar Refractivity: 70.2398 cm^3
• Polarizability: 25.43619 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: -1.71
• LOG S: -1.21
• Polar Surface Area: 98.88 Å^2
• Rotatable Bonds: 3