2-methyl-5-({5-[2-(methylsulfanyl)propyl]-4-phenyl-1H-imidazol-1-yl}methyl)pyrazine

• ChemBase ID: 840532
• Molecular Formular: C19H22N4S
• Molecular Mass: 338.46978
• Monoisotopic Mass: 338.15651772
• SMILES: c1(n(cnc1c1ccccc1)Cc1ncc(nc1)C)CC(SC)C
• Canonical SMILES: CSC(Cc1n(cnc1c1ccccc1)Cc1cnc(cn1)C)C
• InChI: InChI=1S/C19H22N4S/c1-14-10-21-17(11-20-14)12-23-13-22-19(16-7-5-4-6-8-16)18(23)9-15(2)24-3/h4-8,10-11,13,15H,9,12H2,1-3H3
• InChIKey: ODKXMSDFIXVJOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-({5-[2-(methylsulfanyl)propyl]-4-phenyl-1H-imidazol-1-yl}methyl)pyrazine
• IUPAC Traditional name: 2-methyl-5-({5-[2-(methylsulfanyl)propyl]-4-phenylimidazol-1-yl}methyl)pyrazine
• Synonyms: 2-methyl-5-({5-[2-(methylthio)propyl]-4-phenyl-1H-imidazol-1-yl}methyl)pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2277634
• LogD (pH = 7.4): 2.7593102
• Log P: 2.7772846
• Molar Refractivity: 99.7482 cm^3
• Polarizability: 39.809013 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.47
• LOG S: -3.78
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 6