2,5-dioxo-6-[2-(propan-2-ylsulfanyl)ethyl]-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 393791
• Molecular Formular: C14H15N3O2S
• Molecular Mass: 289.3528
• Monoisotopic Mass: 289.08849774
• SMILES: c12c([nH]c(=O)c(c2)C#N)ccn(c1=O)CCSC(C)C
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)CCSC(C)C
• InChI: InChI=1S/C14H15N3O2S/c1-9(2)20-6-5-17-4-3-12-11(14(17)19)7-10(8-15)13(18)16-12/h3-4,7,9H,5-6H2,1-2H3,(H,16,18)
• InChIKey: LMBYZEALQTYYCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxo-6-[2-(propan-2-ylsulfanyl)ethyl]-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 6-[2-(isopropylsulfanyl)ethyl]-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile
• Synonyms: 6-[2-(isopropylthio)ethyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.840559
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.37868455
• LogD (pH = 7.4): 0.36518314
• Log P: 0.37886015
• Molar Refractivity: 81.055 cm^3
• Polarizability: 29.679136 Å^3
• Polar Surface Area: 73.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.1
• LOG S: -2.97
• Polar Surface Area: 78.65 Å^2
• Rotatable Bonds: 4