N-[3-(cyclohexylsulfanyl)propyl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide

• ChemBase ID: 332623
• Molecular Formular: C15H23N3O2S
• Molecular Mass: 309.42702
• Monoisotopic Mass: 309.15109799
• SMILES: c1(=O)n(CC(=O)NCCCSC2CCCCC2)cccn1
• Canonical SMILES: O=C(Cn1cccnc1=O)NCCCSC1CCCCC1
• InChI: InChI=1S/C15H23N3O2S/c19-14(12-18-10-4-8-17-15(18)20)16-9-5-11-21-13-6-2-1-3-7-13/h4,8,10,13H,1-3,5-7,9,11-12H2,(H,16,19)
• InChIKey: JRMOZBRIAUBERK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(cyclohexylsulfanyl)propyl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide
• IUPAC Traditional name: N-[3-(cyclohexylsulfanyl)propyl]-2-(2-oxopyrimidin-1-yl)acetamide
• Synonyms: N-[3-(cyclohexylthio)propyl]-2-(2-oxopyrimidin-1(2H)-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.512902
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0719372
• LogD (pH = 7.4): 1.0719373
• Log P: 1.0719373
• Molar Refractivity: 85.7289 cm^3
• Polarizability: 32.878757 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.15
• LOG S: -2.44
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 7