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

• ChemBase ID: 377438
• Molecular Formular: C15H12N4O2S
• Molecular Mass: 312.34638
• Monoisotopic Mass: 312.06809664
• SMILES: c12c(=O)n(ccc1[nH]c(=O)c(c2)C#N)Cc1nc(cs1)CC
• Canonical SMILES: CCc1csc(n1)Cn1ccc2c(c1=O)cc(c(=O)[nH]2)C#N
• InChI: InChI=1S/C15H12N4O2S/c1-2-10-8-22-13(17-10)7-19-4-3-12-11(15(19)21)5-9(6-16)14(20)18-12/h3-5,8H,2,7H2,1H3,(H,18,20)
• InChIKey: FIOWPJLZAQPQMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.840344
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.30761525
• LogD (pH = 7.4): 0.29530343
• Log P: 0.30900234
• Molar Refractivity: 83.0297 cm^3
• Polarizability: 30.273115 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: 0.41
• LOG S: -2.09
• Polar Surface Area: 91.54 Å^2
• Rotatable Bonds: 3