butyl(methyl){[1-(2-methylpropyl)-2-phenylmethanesulfonyl-1H-imidazol-5-yl]methyl}amine

• ChemBase ID: 691588
• Molecular Formular: C20H31N3O2S
• Molecular Mass: 377.54404
• Monoisotopic Mass: 377.21369825
• SMILES: c1(S(=O)(=O)Cc2ccccc2)n(c(cn1)CN(CCCC)C)CC(C)C
• Canonical SMILES: CCCCN(Cc1cnc(n1CC(C)C)S(=O)(=O)Cc1ccccc1)C
• InChI: InChI=1S/C20H31N3O2S/c1-5-6-12-22(4)15-19-13-21-20(23(19)14-17(2)3)26(24,25)16-18-10-8-7-9-11-18/h7-11,13,17H,5-6,12,14-16H2,1-4H3
• InChIKey: AJZWRYSACFZFDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl(methyl){[1-(2-methylpropyl)-2-phenylmethanesulfonyl-1H-imidazol-5-yl]methyl}amine
• IUPAC Traditional name: butyl(methyl){[3-(2-methylpropyl)-2-phenylmethanesulfonylimidazol-4-yl]methyl}amine
• Synonyms: N-{[2-(benzylsulfonyl)-1-isobutyl-1H-imidazol-5-yl]methyl}-N-methyl-1-butanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.611477
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7909243
• LogD (pH = 7.4): 3.8473234
• Log P: 3.909273
• Molar Refractivity: 107.954 cm^3
• Polarizability: 42.588715 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.19
• LOG S: -2.28
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 7