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

• ChemBase ID: 428908
• Molecular Formular: C16H15N5O3
• Molecular Mass: 325.322
• Monoisotopic Mass: 325.11748937
• SMILES: c12c([nH]c(=O)c(c2)C#N)ccn(c1=O)CCc1nc(on1)C(C)C
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)CCc1noc(n1)C(C)C
• InChI: InChI=1S/C16H15N5O3/c1-9(2)15-19-13(20-24-15)4-6-21-5-3-12-11(16(21)23)7-10(8-17)14(22)18-12/h3,5,7,9H,4,6H2,1-2H3,(H,18,22)
• InChIKey: QLRZWDIUDUCLAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.840568
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.97960883
• LogD (pH = 7.4): 0.96567535
• Log P: 0.97979
• Molar Refractivity: 87.7442 cm^3
• Polarizability: 31.323622 Å^3
• Polar Surface Area: 112.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.91
• LOG S: -2.37
• Polar Surface Area: 117.57 Å^2
• Rotatable Bonds: 4