6-[(dimethyl-1,3-thiazol-5-yl)methyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 484611
• Molecular Formular: C15H12N4O2S
• Molecular Mass: 312.34638
• Monoisotopic Mass: 312.06809664
• SMILES: c12c(=O)n(ccc1[nH]c(=O)c(c2)C#N)Cc1sc(nc1C)C
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)Cc1sc(nc1C)C
• InChI: InChI=1S/C15H12N4O2S/c1-8-13(22-9(2)17-8)7-19-4-3-12-11(15(19)21)5-10(6-16)14(20)18-12/h3-5H,7H2,1-2H3,(H,18,20)
• InChIKey: NWRUPGFMSDRIAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(dimethyl-1,3-thiazol-5-yl)methyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 6-[(dimethyl-1,3-thiazol-5-yl)methyl]-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile
• Synonyms: 6-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.840378
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.21096313
• LogD (pH = 7.4): -0.2228985
• Log P: -0.20919581
• Molar Refractivity: 83.3006 cm^3
• Polarizability: 30.1946 Å^3
• Polar Surface Area: 86.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.51
• LOG S: -2.62
• Polar Surface Area: 91.54 Å^2
• Rotatable Bonds: 2