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

• ChemBase ID: 519510
• Molecular Formular: C25H28N4O2S
• Molecular Mass: 448.58042
• Monoisotopic Mass: 448.19329716
• SMILES: c1(n(c(cn1)CN(Cc1c2c(cncc2)ccc1)C)CCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1CCc1ccccc1)CN(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C25H28N4O2S/c1-3-32(30,31)25-27-17-23(29(25)15-13-20-8-5-4-6-9-20)19-28(2)18-22-11-7-10-21-16-26-14-12-24(21)22/h4-12,14,16-17H,3,13,15,18-19H2,1-2H3
• InChIKey: WAAYMPTUVVQIOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.79306
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6097786
• LogD (pH = 7.4): 3.4537053
• Log P: 3.4828172
• Molar Refractivity: 128.7457 cm^3
• Polarizability: 51.369457 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: 3.65
• LOG S: -2.52
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 8