{[1-benzyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)(pyridin-3-ylmethyl)amine

• ChemBase ID: 499664
• Molecular Formular: C20H24N4O2S
• Molecular Mass: 384.49516
• Monoisotopic Mass: 384.16199703
• SMILES: c1(n(c(cn1)CN(Cc1cnccc1)C)Cc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1Cc1ccccc1)CN(Cc1cccnc1)C
• InChI: InChI=1S/C20H24N4O2S/c1-3-27(25,26)20-22-13-19(24(20)15-17-8-5-4-6-9-17)16-23(2)14-18-10-7-11-21-12-18/h4-13H,3,14-16H2,1-2H3
• InChIKey: MSKVYRLTPAPTJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-benzyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)(pyridin-3-ylmethyl)amine
• IUPAC Traditional name: {[3-benzyl-2-(ethanesulfonyl)imidazol-4-yl]methyl}(methyl)(pyridin-3-ylmethyl)amine
• Synonyms: 1-[1-benzyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]-N-methyl-N-(3-pyridinylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.790821
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9911468
• LogD (pH = 7.4): 2.201223
• Log P: 2.2046793
• Molar Refractivity: 107.5405 cm^3
• Polarizability: 42.07507 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.14
• LOG S: -1.07
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 7