{[3-(difluoromethoxy)phenyl]methyl}({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine

• ChemBase ID: 523936
• Molecular Formular: C20H19F2N3O
• Molecular Mass: 355.3811664
• Monoisotopic Mass: 355.14961868
• SMILES: c1(ncc(cn1)CNCc1cc(OC(F)F)ccc1)c1cc(ccc1)C
• Canonical SMILES: FC(Oc1cccc(c1)CNCc1cnc(nc1)c1cccc(c1)C)F
• InChI: InChI=1S/C20H19F2N3O/c1-14-4-2-6-17(8-14)19-24-12-16(13-25-19)11-23-10-15-5-3-7-18(9-15)26-20(21)22/h2-9,12-13,20,23H,10-11H2,1H3
• InChIKey: OWSSKHZIFTYBNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(difluoromethoxy)phenyl]methyl}({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• IUPAC Traditional name: {[3-(difluoromethoxy)phenyl]methyl}({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• Synonyms: 1-[3-(difluoromethoxy)phenyl]-N-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1267242
• LogD (pH = 7.4): 3.8797762
• Log P: 4.757865
• Molar Refractivity: 107.5073 cm^3
• Polarizability: 37.266476 Å^3
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.18
• LOG S: -3.5
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 6