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

• ChemBase ID: 412409
• Molecular Formular: C22H34N4O2S
• Molecular Mass: 418.59596
• Monoisotopic Mass: 418.24024735
• SMILES: c1(n(c(cn1)CN(CC1CN(CC1)CC)C)CCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCN1CCC(C1)CN(Cc1cnc(n1CCc1ccccc1)S(=O)(=O)CC)C
• InChI: InChI=1S/C22H34N4O2S/c1-4-25-13-11-20(17-25)16-24(3)18-21-15-23-22(29(27,28)5-2)26(21)14-12-19-9-7-6-8-10-19/h6-10,15,20H,4-5,11-14,16-18H2,1-3H3
• InChIKey: CTYGPJBPNDARGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.79306
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.64020807
• LogD (pH = 7.4): 1.2461163
• Log P: 2.4277427
• Molar Refractivity: 120.1577 cm^3
• Polarizability: 46.99581 Å^3
• Polar Surface Area: 58.44 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: 2.85
• LOG S: -1.52
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 8