2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-[2-(6-hydroxypyrimidin-4-yl)ethyl]acetamide

• ChemBase ID: 446354
• Molecular Formular: C13H16N4O2S2
• Molecular Mass: 324.42174
• Monoisotopic Mass: 324.07146777
• SMILES: n1c(scc1CC(=O)NCCc1cc(ncn1)O)SCC
• Canonical SMILES: CCSc1scc(n1)CC(=O)NCCc1ncnc(c1)O
• InChI: InChI=1S/C13H16N4O2S2/c1-2-20-13-17-10(7-21-13)6-11(18)14-4-3-9-5-12(19)16-8-15-9/h5,7-8H,2-4,6H2,1H3,(H,14,18)(H,15,16,19)
• InChIKey: NPLLFIPYVHBZMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-[2-(6-hydroxypyrimidin-4-yl)ethyl]acetamide
• IUPAC Traditional name: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-[2-(6-hydroxypyrimidin-4-yl)ethyl]acetamide
• Synonyms: 2-[2-(ethylthio)-1,3-thiazol-4-yl]-N-[2-(6-hydroxypyrimidin-4-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.732136
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0481873
• LogD (pH = 7.4): 2.0481873
• Log P: 2.0482073
• Molar Refractivity: 83.6994 cm^3
• Polarizability: 31.918535 Å^3
• Polar Surface Area: 88.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.98
• LOG S: -2.4
• Polar Surface Area: 88.0 Å^2
• Rotatable Bonds: 7