{[4-methoxy-3-(methoxymethyl)phenyl]methyl}(methyl)[1-(pyrimidin-4-yl)ethyl]amine

• ChemBase ID: 853086
• Molecular Formular: C17H23N3O2
• Molecular Mass: 301.38342
• Monoisotopic Mass: 301.17902699
• SMILES: N(C(c1ncncc1)C)(Cc1cc(c(cc1)OC)COC)C
• Canonical SMILES: COCc1cc(ccc1OC)CN(C(c1ccncn1)C)C
• InChI: InChI=1S/C17H23N3O2/c1-13(16-7-8-18-12-19-16)20(2)10-14-5-6-17(22-4)15(9-14)11-21-3/h5-9,12-13H,10-11H2,1-4H3
• InChIKey: WNCSGZMWMKIZOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[4-methoxy-3-(methoxymethyl)phenyl]methyl}(methyl)[1-(pyrimidin-4-yl)ethyl]amine
• IUPAC Traditional name: {[4-methoxy-3-(methoxymethyl)phenyl]methyl}(methyl)[1-(pyrimidin-4-yl)ethyl]amine
• Synonyms: N-[4-methoxy-3-(methoxymethyl)benzyl]-N-methyl-1-pyrimidin-4-ylethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.618909
• LogD (pH = 7.4): 1.9510906
• Log P: 2.083947
• Molar Refractivity: 87.8796 cm^3
• Polarizability: 33.90573 Å^3
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.3
• LOG S: -1.5
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 7