{[2-(ethanesulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}(methyl)[(3-methylpyridin-2-yl)methyl]amine

• ChemBase ID: 546723
• Molecular Formular: C22H28N4O2S
• Molecular Mass: 412.54832
• Monoisotopic Mass: 412.19329716
• SMILES: c1(n(c(cn1)CN(Cc1ncccc1C)C)CCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1CCc1ccccc1)CN(Cc1ncccc1C)C
• InChI: InChI=1S/C22H28N4O2S/c1-4-29(27,28)22-24-15-20(26(22)14-12-19-10-6-5-7-11-19)16-25(3)17-21-18(2)9-8-13-23-21/h5-11,13,15H,4,12,14,16-17H2,1-3H3
• InChIKey: BGEYYDLPPJSSFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(ethanesulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}(methyl)[(3-methylpyridin-2-yl)methyl]amine
• IUPAC Traditional name: {[2-(ethanesulfonyl)-3-(2-phenylethyl)imidazol-4-yl]methyl}(methyl)[(3-methylpyridin-2-yl)methyl]amine
• Synonyms: 1-[2-(ethylsulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]-N-methyl-N-[(3-methyl-2-pyridinyl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.79306
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.9854288
• LogD (pH = 7.4): 3.0867689
• Log P: 3.0882337
• Molar Refractivity: 116.8145 cm^3
• Polarizability: 45.60603 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: 2.92
• LOG S: -1.78
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 8