6-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 851259
• Molecular Formular: C17H17N5O2
• Molecular Mass: 323.34918
• Monoisotopic Mass: 323.13822481
• SMILES: c12c(=O)n(ccc1[nH]c(=O)c(c2)C#N)Cc1n(cnc1)CC(C)C
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)Cc1cncn1CC(C)C
• InChI: InChI=1S/C17H17N5O2/c1-11(2)8-22-10-19-7-13(22)9-21-4-3-15-14(17(21)24)5-12(6-18)16(23)20-15/h3-5,7,10-11H,8-9H2,1-2H3,(H,20,23)
• InChIKey: IMDSVXFFCUNHOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 6-{[3-(2-methylpropyl)imidazol-4-yl]methyl}-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile
• Synonyms: 6-[(1-isobutyl-1H-imidazol-5-yl)methyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.842035
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.45955074
• LogD (pH = 7.4): -0.03114494
• Log P: 0.014647433
• Molar Refractivity: 90.7491 cm^3
• Polarizability: 32.952095 Å^3
• Polar Surface Area: 91.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.87
• LOG S: -2.39
• Polar Surface Area: 96.47 Å^2
• Rotatable Bonds: 4