7-oxo-N-[3-(phenylsulfanyl)propyl]-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide

• ChemBase ID: 544569
• Molecular Formular: C16H15N3O2S2
• Molecular Mass: 345.4392
• Monoisotopic Mass: 345.06056874
• SMILES: c12nc(=O)cc(n1ccs2)C(=O)NCCCSc1ccccc1
• Canonical SMILES: O=c1nc2sccn2c(c1)C(=O)NCCCSc1ccccc1
• InChI: InChI=1S/C16H15N3O2S2/c20-14-11-13(19-8-10-23-16(19)18-14)15(21)17-7-4-9-22-12-5-2-1-3-6-12/h1-3,5-6,8,10-11H,4,7,9H2,(H,17,21)
• InChIKey: XXYVZRBPAOEOBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-oxo-N-[3-(phenylsulfanyl)propyl]-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide
• IUPAC Traditional name: 7-oxo-N-[3-(phenylsulfanyl)propyl]-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide
• Synonyms: 7-oxo-N-[3-(phenylthio)propyl]-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.9543295
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0149899
• LogD (pH = 7.4): 2.01499
• Log P: 2.01499
• Molar Refractivity: 95.8 cm^3
• Polarizability: 36.090973 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.82
• LOG S: -3.27
• Polar Surface Area: 63.47 Å^2
• Rotatable Bonds: 6