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

• ChemBase ID: 461347
• Molecular Formular: C21H32N4O2S
• Molecular Mass: 404.56938
• Monoisotopic Mass: 404.22459728
• SMILES: c1(n(c(cn1)CN(CC1N(CCC1)C)C)CCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1CCc1ccccc1)CN(CC1CCCN1C)C
• InChI: InChI=1S/C21H32N4O2S/c1-4-28(26,27)21-22-15-20(17-23(2)16-19-11-8-13-24(19)3)25(21)14-12-18-9-6-5-7-10-18/h5-7,9-10,15,19H,4,8,11-14,16-17H2,1-3H3
• InChIKey: QLGGTUSEOCKGRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.79306
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.078637406
• LogD (pH = 7.4): 1.833582
• Log P: 2.470749
• Molar Refractivity: 115.0701 cm^3
• Polarizability: 45.15374 Å^3
• Polar Surface Area: 58.44 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: 3.15
• LOG S: -0.12
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 8