2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]acetamide

• ChemBase ID: 318317
• Molecular Formular: C13H16N4O2S2
• Molecular Mass: 324.42174
• Monoisotopic Mass: 324.07146777
• SMILES: n1c(scc1CC(=O)NCc1[nH]c(=O)cc(n1)C)SCC
• Canonical SMILES: CCSc1scc(n1)CC(=O)NCc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C13H16N4O2S2/c1-3-20-13-16-9(7-21-13)5-11(18)14-6-10-15-8(2)4-12(19)17-10/h4,7H,3,5-6H2,1-2H3,(H,14,18)(H,15,17,19)
• InChIKey: VLPYRISGBASBFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]acetamide
• IUPAC Traditional name: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]acetamide
• Synonyms: 2-[2-(ethylthio)-1,3-thiazol-4-yl]-N-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.111407
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0320725
• LogD (pH = 7.4): 1.0247872
• Log P: 1.0321856
• Molar Refractivity: 84.5606 cm^3
• Polarizability: 31.844559 Å^3
• Polar Surface Area: 83.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.19
• LOG S: -2.71
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6