2-({[5-(pyrimidin-2-ylsulfanyl)furan-2-yl]methyl}amino)-N-(1,3-thiazol-2-yl)acetamide

• ChemBase ID: 684943
• Molecular Formular: C14H13N5O2S2
• Molecular Mass: 347.41532
• Monoisotopic Mass: 347.05106668
• SMILES: c1(NC(=O)CNCc2oc(Sc3ncccn3)cc2)nccs1
• Canonical SMILES: O=C(Nc1nccs1)CNCc1ccc(o1)Sc1ncccn1
• InChI: InChI=1S/C14H13N5O2S2/c20-11(19-14-18-6-7-22-14)9-15-8-10-2-3-12(21-10)23-13-16-4-1-5-17-13/h1-7,15H,8-9H2,(H,18,19,20)
• InChIKey: GCOPWXSTXHUNNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[5-(pyrimidin-2-ylsulfanyl)furan-2-yl]methyl}amino)-N-(1,3-thiazol-2-yl)acetamide
• IUPAC Traditional name: 2-({[5-(pyrimidin-2-ylsulfanyl)furan-2-yl]methyl}amino)-N-(1,3-thiazol-2-yl)acetamide
• Synonyms: 2-({[5-(pyrimidin-2-ylthio)-2-furyl]methyl}amino)-N-1,3-thiazol-2-ylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.617464
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6414235
• LogD (pH = 7.4): 1.7982228
• Log P: 1.8804854
• Molar Refractivity: 89.2882 cm^3
• Polarizability: 33.7789 Å^3
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.41
• LOG S: -2.94
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 7