N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-(pyridin-2-ylsulfanyl)acetamide

• ChemBase ID: 606845
• Molecular Formular: C12H14N4OS
• Molecular Mass: 262.33076
• Monoisotopic Mass: 262.08883209
• SMILES: n1c([nH]cc1C)CNC(=O)CSc1ncccc1
• Canonical SMILES: O=C(NCc1[nH]cc(n1)C)CSc1ccccn1
• InChI: InChI=1S/C12H14N4OS/c1-9-6-14-10(16-9)7-15-11(17)8-18-12-4-2-3-5-13-12/h2-6H,7-8H2,1H3,(H,14,16)(H,15,17)
• InChIKey: AJCUIJPVNCOVPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-(pyridin-2-ylsulfanyl)acetamide
• IUPAC Traditional name: N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-(pyridin-2-ylsulfanyl)acetamide
• Synonyms: N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-(pyridin-2-ylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.807901
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.2630868
• LogD (pH = 7.4): 0.35266948
• Log P: 0.37217063
• Molar Refractivity: 71.4105 cm^3
• Polarizability: 27.405857 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.35
• LOG S: -2.72
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5