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

• ChemBase ID: 497964
• Molecular Formular: C20H31N3O2S
• Molecular Mass: 377.54404
• Monoisotopic Mass: 377.21369825
• SMILES: c1(S(=O)(=O)CC(C)C)n(c(cn1)CN(CC(C)C)C)Cc1ccccc1
• Canonical SMILES: CC(CN(Cc1cnc(n1Cc1ccccc1)S(=O)(=O)CC(C)C)C)C
• InChI: InChI=1S/C20H31N3O2S/c1-16(2)12-22(5)14-19-11-21-20(26(24,25)15-17(3)4)23(19)13-18-9-7-6-8-10-18/h6-11,16-17H,12-15H2,1-5H3
• InChIKey: UHMPRZRBKMDYEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-benzyl-2-(2-methylpropanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)(2-methylpropyl)amine
• IUPAC Traditional name: {[3-benzyl-2-(2-methylpropanesulfonyl)imidazol-4-yl]methyl}(methyl)(2-methylpropyl)amine
• Synonyms: N-{[1-benzyl-2-(isobutylsulfonyl)-1H-imidazol-5-yl]methyl}-N,2-dimethyl-1-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.485922
• LogD (pH = 7.4): 3.7269084
• Log P: 3.8296769
• Molar Refractivity: 107.8246 cm^3
• Polarizability: 42.59138 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.26
• LOG S: -2.06
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 7