ethyl({[1-(2-methylpropyl)-2-phenylmethanesulfonyl-1H-imidazol-5-yl]methyl})(pyridin-4-ylmethyl)amine

• ChemBase ID: 353099
• Molecular Formular: C23H30N4O2S
• Molecular Mass: 426.5749
• Monoisotopic Mass: 426.20894722
• SMILES: c1(S(=O)(=O)Cc2ccccc2)n(c(cn1)CN(Cc1ccncc1)CC)CC(C)C
• Canonical SMILES: CCN(Cc1cnc(n1CC(C)C)S(=O)(=O)Cc1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C23H30N4O2S/c1-4-26(16-20-10-12-24-13-11-20)17-22-14-25-23(27(22)15-19(2)3)30(28,29)18-21-8-6-5-7-9-21/h5-14,19H,4,15-18H2,1-3H3
• InChIKey: PCGDFFIGOMWGSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl({[1-(2-methylpropyl)-2-phenylmethanesulfonyl-1H-imidazol-5-yl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC Traditional name: ethyl({[3-(2-methylpropyl)-2-phenylmethanesulfonylimidazol-4-yl]methyl})(pyridin-4-ylmethyl)amine
• Synonyms: N-{[2-(benzylsulfonyl)-1-isobutyl-1H-imidazol-5-yl]methyl}-N-(4-pyridinylmethyl)ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.611471
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0445523
• LogD (pH = 7.4): 3.4406648
• Log P: 3.4489825
• Molar Refractivity: 121.2847 cm^3
• Polarizability: 47.598347 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.4
• LOG S: -1.64
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 8