2-{[(3-ethoxyphenyl)methyl]({[4-(pyrimidin-5-yl)phenyl]methyl})amino}ethan-1-ol

• ChemBase ID: 832907
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: c1(c2ccc(CN(Cc3cc(OCC)ccc3)CCO)cc2)cncnc1
• Canonical SMILES: OCCN(Cc1cccc(c1)OCC)Cc1ccc(cc1)c1cncnc1
• InChI: InChI=1S/C22H25N3O2/c1-2-27-22-5-3-4-19(12-22)16-25(10-11-26)15-18-6-8-20(9-7-18)21-13-23-17-24-14-21/h3-9,12-14,17,26H,2,10-11,15-16H2,1H3
• InChIKey: AADYVLHVZIQAKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3-ethoxyphenyl)methyl]({[4-(pyrimidin-5-yl)phenyl]methyl})amino}ethan-1-ol
• IUPAC Traditional name: 2-{[(3-ethoxyphenyl)methyl]({[4-(pyrimidin-5-yl)phenyl]methyl})amino}ethanol
• Synonyms: 2-[(3-ethoxybenzyl)(4-pyrimidin-5-ylbenzyl)amino]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.591956
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.24760471
• LogD (pH = 7.4): 2.0216959
• Log P: 2.8718653
• Molar Refractivity: 108.5179 cm^3
• Polarizability: 42.99576 Å^3
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.06
• LOG S: -3.45
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 9