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

• ChemBase ID: 398362
• Molecular Formular: C16H14N4O2S
• Molecular Mass: 326.37296
• Monoisotopic Mass: 326.08374671
• SMILES: c12c(=O)n(ccc1[nH]c(=O)c(c2)C#N)Cc1nc(sc1)C(C)C
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)Cc1csc(n1)C(C)C
• InChI: InChI=1S/C16H14N4O2S/c1-9(2)15-18-11(8-23-15)7-20-4-3-13-12(16(20)22)5-10(6-17)14(21)19-13/h3-5,8-9H,7H2,1-2H3,(H,19,21)
• InChIKey: WGIWEEDBZQVPJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.840364
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8460199
• LogD (pH = 7.4): 0.8382321
• Log P: 0.8519886
• Molar Refractivity: 87.6042 cm^3
• Polarizability: 32.102448 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: -0.09
• LOG S: -3.08
• Polar Surface Area: 91.54 Å^2
• Rotatable Bonds: 3