2,5-dioxo-6-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 326755
• Molecular Formular: C18H12N6O3
• Molecular Mass: 360.32628
• Monoisotopic Mass: 360.09708827
• SMILES: c12c([nH]c(=O)c(c2)C#N)ccn(c1=O)CCc1nc(no1)c1cnccc1
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)CCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C18H12N6O3/c19-9-12-8-13-14(21-17(12)25)3-6-24(18(13)26)7-4-15-22-16(23-27-15)11-2-1-5-20-10-11/h1-3,5-6,8,10H,4,7H2,(H,21,25)
• InChIKey: VJSSJEAYZVKZOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxo-6-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 2,5-dioxo-6-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-1,6-naphthyridine-3-carbonitrile
• Synonyms: 2,5-dioxo-6-[2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl]-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.84057
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.39776397
• LogD (pH = 7.4): 0.38954294
• Log P: 0.40373102
• Molar Refractivity: 107.1726 cm^3
• Polarizability: 35.22574 Å^3
• Polar Surface Area: 125.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.35
• LOG S: -3.1
• Polar Surface Area: 130.46 Å^2
• Rotatable Bonds: 4