{[1-benzyl-2-(2-methylpropanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)[(3-methylthiophen-2-yl)methyl]amine

• ChemBase ID: 481145
• Molecular Formular: C22H29N3O2S2
• Molecular Mass: 431.61456
• Monoisotopic Mass: 431.17011918
• SMILES: c1(S(=O)(=O)CC(C)C)n(c(cn1)CN(Cc1c(ccs1)C)C)Cc1ccccc1
• Canonical SMILES: CN(Cc1cnc(n1Cc1ccccc1)S(=O)(=O)CC(C)C)Cc1sccc1C
• InChI: InChI=1S/C22H29N3O2S2/c1-17(2)16-29(26,27)22-23-12-20(25(22)13-19-8-6-5-7-9-19)14-24(4)15-21-18(3)10-11-28-21/h5-12,17H,13-16H2,1-4H3
• InChIKey: UJQSGEJCENOMAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-benzyl-2-(2-methylpropanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)[(3-methylthiophen-2-yl)methyl]amine
• IUPAC Traditional name: {[3-benzyl-2-(2-methylpropanesulfonyl)imidazol-4-yl]methyl}(methyl)[(3-methylthiophen-2-yl)methyl]amine
• Synonyms: 1-[1-benzyl-2-(isobutylsulfonyl)-1H-imidazol-5-yl]-N-methyl-N-[(3-methyl-2-thienyl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.0794635
• LogD (pH = 7.4): 4.7172136
• Log P: 4.73615
• Molar Refractivity: 120.6241 cm^3
• Polarizability: 47.06778 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: 4.66
• LOG S: -3.47
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 8