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

• ChemBase ID: 749755
• Molecular Formular: C13H17N5O2S2
• Molecular Mass: 339.43638
• Monoisotopic Mass: 339.08236681
• SMILES: n1c(scc1CC(=O)NCCc1nc(cc(n1)O)N)SCC
• Canonical SMILES: CCSc1scc(n1)CC(=O)NCCc1nc(N)cc(n1)O
• InChI: InChI=1S/C13H17N5O2S2/c1-2-21-13-16-8(7-22-13)5-11(19)15-4-3-10-17-9(14)6-12(20)18-10/h6-7H,2-5H2,1H3,(H,15,19)(H3,14,17,18,20)
• InChIKey: KXXDRSFEXGKDGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.070251
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.2634652
• LogD (pH = 7.4): 2.2637947
• Log P: 2.263808
• Molar Refractivity: 88.7462 cm^3
• Polarizability: 33.07668 Å^3
• Polar Surface Area: 114.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.97
• LOG S: -2.5
• Polar Surface Area: 114.02 Å^2
• Rotatable Bonds: 7