N-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide

• ChemBase ID: 458927
• Molecular Formular: C12H14N4O2S2
• Molecular Mass: 310.39516
• Monoisotopic Mass: 310.05581771
• SMILES: c1(nc(sc1)SC)C(=O)NCCc1nc([nH]c(=O)c1)C
• Canonical SMILES: CSc1scc(n1)C(=O)NCCc1cc(=O)[nH]c(n1)C
• InChI: InChI=1S/C12H14N4O2S2/c1-7-14-8(5-10(17)15-7)3-4-13-11(18)9-6-20-12(16-9)19-2/h5-6H,3-4H2,1-2H3,(H,13,18)(H,14,15,17)
• InChIKey: LYWOHHZNPKCJPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-[2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide
• Synonyms: N-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]-2-(methylthio)-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.288227
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6292224
• LogD (pH = 7.4): 0.6243465
• Log P: 0.629288
• Molar Refractivity: 80.4183 cm^3
• Polarizability: 29.825998 Å^3
• Polar Surface Area: 83.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.28
• LOG S: -3.01
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 5