6-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 715178
• Molecular Formular: C16H14N4O2S
• Molecular Mass: 326.37296
• Monoisotopic Mass: 326.08374671
• SMILES: c12c(=O)n(ccc1[nH]c(=O)c(c2)C#N)Cc1sc(nc1CC)C
• Canonical SMILES: CCc1nc(sc1Cn1ccc2c(c1=O)cc(c(=O)[nH]2)C#N)C
• InChI: InChI=1S/C16H14N4O2S/c1-3-12-14(23-9(2)18-12)8-20-5-4-13-11(16(20)22)6-10(7-17)15(21)19-13/h4-6H,3,8H2,1-2H3,(H,19,21)
• InChIKey: DKRKUYUAOHPUQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 6-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile
• Synonyms: 6-[(4-ethyl-2-methyl-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): 0.48981673
• LogD (pH = 7.4): 0.47764042
• Log P: 0.49134004
• Molar Refractivity: 87.9275 cm^3
• Polarizability: 32.02346 Å^3
• Polar Surface Area: 86.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.02
• LOG S: -3.17
• Polar Surface Area: 91.54 Å^2
• Rotatable Bonds: 3