2-{[4-(pyrimidin-5-yl)phenyl]sulfanyl}acetamide

• ChemBase ID: 649025
• Molecular Formular: C12H11N3OS
• Molecular Mass: 245.30024
• Monoisotopic Mass: 245.06228299
• SMILES: C(=O)(CSc1ccc(c2cncnc2)cc1)N
• Canonical SMILES: NC(=O)CSc1ccc(cc1)c1cncnc1
• InChI: InChI=1S/C12H11N3OS/c13-12(16)7-17-11-3-1-9(2-4-11)10-5-14-8-15-6-10/h1-6,8H,7H2,(H2,13,16)
• InChIKey: SQJOTVPHDSVFIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(pyrimidin-5-yl)phenyl]sulfanyl}acetamide
• IUPAC Traditional name: 2-{[4-(pyrimidin-5-yl)phenyl]sulfanyl}acetamide
• Synonyms: 2-[(4-pyrimidin-5-ylphenyl)thio]acetamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 68.6718 cm^3
• Polarizability: 27.430477 Å^3
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.700302
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6848604
• LogD (pH = 7.4): 0.6848844
• Log P: 0.6848848

供应商提供(Chembridge)

• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 0.47
• LOG S: -1.4