2-{2-[2-(benzylsulfanyl)pyrimidin-5-yl]-1H-imidazol-1-yl}acetamide

• ChemBase ID: 454368
• Molecular Formular: C16H15N5OS
• Molecular Mass: 325.3882
• Monoisotopic Mass: 325.09973113
• SMILES: c1(n(CC(=O)N)ccn1)c1cnc(nc1)SCc1ccccc1
• Canonical SMILES: NC(=O)Cn1ccnc1c1cnc(nc1)SCc1ccccc1
• InChI: InChI=1S/C16H15N5OS/c17-14(22)10-21-7-6-18-15(21)13-8-19-16(20-9-13)23-11-12-4-2-1-3-5-12/h1-9H,10-11H2,(H2,17,22)
• InChIKey: WDOBPCGJXKCTSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(benzylsulfanyl)pyrimidin-5-yl]-1H-imidazol-1-yl}acetamide
• IUPAC Traditional name: 2-{2-[2-(benzylsulfanyl)pyrimidin-5-yl]imidazol-1-yl}acetamide
• Synonyms: 2-{2-[2-(benzylthio)pyrimidin-5-yl]-1H-imidazol-1-yl}acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.3
• LOG S: -2.68
• Polar Surface Area: 86.69 Å^2
• Rotatable Bonds: 6

JChem

• H Donor: 1
• LogD (pH = 5.5): 1.4316114
• LogD (pH = 7.4): 1.7709957
• Log P: 1.7784507
• Molar Refractivity: 100.9489 cm^3
• Polarizability: 35.028378 Å^3
• Polar Surface Area: 86.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.005375
• H Acceptors: 4