N-{[4-(methylsulfanyl)phenyl]methyl}-2-(2-oxo-1,2-dihydropyrimidin-1-yl)-N-propylacetamide

• ChemBase ID: 506732
• Molecular Formular: C17H21N3O2S
• Molecular Mass: 331.43254
• Monoisotopic Mass: 331.13544793
• SMILES: c1(=O)n(CC(=O)N(Cc2ccc(SC)cc2)CCC)cccn1
• Canonical SMILES: CCCN(C(=O)Cn1cccnc1=O)Cc1ccc(cc1)SC
• InChI: InChI=1S/C17H21N3O2S/c1-3-10-19(12-14-5-7-15(23-2)8-6-14)16(21)13-20-11-4-9-18-17(20)22/h4-9,11H,3,10,12-13H2,1-2H3
• InChIKey: POXGPPZUVGCWJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(methylsulfanyl)phenyl]methyl}-2-(2-oxo-1,2-dihydropyrimidin-1-yl)-N-propylacetamide
• IUPAC Traditional name: N-{[4-(methylsulfanyl)phenyl]methyl}-2-(2-oxopyrimidin-1-yl)-N-propylacetamide
• Synonyms: N-[4-(methylthio)benzyl]-2-(2-oxopyrimidin-1(2H)-yl)-N-propylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.190996
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9276829
• LogD (pH = 7.4): 1.927683
• Log P: 1.927683
• Molar Refractivity: 94.3198 cm^3
• Polarizability: 35.799267 Å^3
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.14
• LOG S: -3.45
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 7