{[1-benzyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}[(5-ethylpyridin-2-yl)methyl]methylamine

• ChemBase ID: 580219
• Molecular Formular: C22H28N4O2S
• Molecular Mass: 412.54832
• Monoisotopic Mass: 412.19329716
• SMILES: c1(n(c(cn1)CN(Cc1ncc(cc1)CC)C)Cc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCc1ccc(nc1)CN(Cc1cnc(n1Cc1ccccc1)S(=O)(=O)CC)C
• InChI: InChI=1S/C22H28N4O2S/c1-4-18-11-12-20(23-13-18)16-25(3)17-21-14-24-22(29(27,28)5-2)26(21)15-19-9-7-6-8-10-19/h6-14H,4-5,15-17H2,1-3H3
• InChIKey: AZKKZYXNQDKMJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-benzyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}[(5-ethylpyridin-2-yl)methyl]methylamine
• IUPAC Traditional name: {[3-benzyl-2-(ethanesulfonyl)imidazol-4-yl]methyl}[(5-ethylpyridin-2-yl)methyl]methylamine
• Synonyms: 1-[1-benzyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]-N-[(5-ethyl-2-pyridinyl)methyl]-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.790821
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.155924
• LogD (pH = 7.4): 3.2429063
• Log P: 3.2441413
• Molar Refractivity: 116.6605 cm^3
• Polarizability: 45.681892 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: 3.17
• LOG S: -2.61
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 7