{[2-(methoxymethyl)pyrimidin-5-yl]methyl}(methyl)[(4-phenoxyphenyl)methyl]amine

• ChemBase ID: 737913
• Molecular Formular: C21H23N3O2
• Molecular Mass: 349.42622
• Monoisotopic Mass: 349.17902699
• SMILES: n1c(ncc(CN(Cc2ccc(Oc3ccccc3)cc2)C)c1)COC
• Canonical SMILES: COCc1ncc(cn1)CN(Cc1ccc(cc1)Oc1ccccc1)C
• InChI: InChI=1S/C21H23N3O2/c1-24(15-18-12-22-21(16-25-2)23-13-18)14-17-8-10-20(11-9-17)26-19-6-4-3-5-7-19/h3-13H,14-16H2,1-2H3
• InChIKey: QXWGISYSDRDXKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(methoxymethyl)pyrimidin-5-yl]methyl}(methyl)[(4-phenoxyphenyl)methyl]amine
• IUPAC Traditional name: {[2-(methoxymethyl)pyrimidin-5-yl]methyl}(methyl)[(4-phenoxyphenyl)methyl]amine
• Synonyms: 1-[2-(methoxymethyl)-5-pyrimidinyl]-N-methyl-N-(4-phenoxybenzyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4957037
• LogD (pH = 7.4): 3.113644
• Log P: 3.4384665
• Molar Refractivity: 103.1962 cm^3
• Polarizability: 39.888645 Å^3
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.41
• LOG S: -3.65
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 8