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

• ChemBase ID: 530708
• Molecular Formular: C13H16N4OS2
• Molecular Mass: 308.42234
• Monoisotopic Mass: 308.07655315
• SMILES: c1(n(ccn1)C)SCCNC(=O)CSc1ccncc1
• Canonical SMILES: O=C(CSc1ccncc1)NCCSc1nccn1C
• InChI: InChI=1S/C13H16N4OS2/c1-17-8-6-16-13(17)19-9-7-15-12(18)10-20-11-2-4-14-5-3-11/h2-6,8H,7,9-10H2,1H3,(H,15,18)
• InChIKey: HPRVCOXVHHLTHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2-(pyridin-4-ylsulfanyl)acetamide
• IUPAC Traditional name: N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-2-(pyridin-4-ylsulfanyl)acetamide
• Synonyms: N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-2-(pyridin-4-ylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.874266
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6472843
• LogD (pH = 7.4): 0.9225064
• Log P: 0.926882
• Molar Refractivity: 83.987 cm^3
• Polarizability: 32.295044 Å^3
• Polar Surface Area: 59.81 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: 0.81
• LOG S: -2.14
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 7