{[1-benzyl-2-(2-methylpropanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)[(2-methyl-1,3-thiazol-4-yl)methyl]amine

• ChemBase ID: 846954
• Molecular Formular: C21H28N4O2S2
• Molecular Mass: 432.60262
• Monoisotopic Mass: 432.16536816
• SMILES: c1(S(=O)(=O)CC(C)C)n(c(cn1)CN(Cc1nc(sc1)C)C)Cc1ccccc1
• Canonical SMILES: CN(Cc1cnc(n1Cc1ccccc1)S(=O)(=O)CC(C)C)Cc1csc(n1)C
• InChI: InChI=1S/C21H28N4O2S2/c1-16(2)15-29(26,27)21-22-10-20(25(21)11-18-8-6-5-7-9-18)13-24(4)12-19-14-28-17(3)23-19/h5-10,14,16H,11-13,15H2,1-4H3
• InChIKey: VYYPSUORJOAVPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.1528454
• LogD (pH = 7.4): 3.1729143
• Log P: 3.1731763
• Molar Refractivity: 117.8199 cm^3
• Polarizability: 46.20045 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.41
• LOG S: -2.73
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 8