6-(2-fluorophenyl)-2-(3-{[methyl(oxan-4-yl)amino]methyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 398081
• Molecular Formular: C23H24FN3O2
• Molecular Mass: 393.4539632
• Monoisotopic Mass: 393.18525524
• SMILES: c1(nc([nH]c(=O)c1)c1cc(CN(C2CCOCC2)C)ccc1)c1c(F)cccc1
• Canonical SMILES: CN(C1CCOCC1)Cc1cccc(c1)c1nc(cc(=O)[nH]1)c1ccccc1F
• InChI: InChI=1S/C23H24FN3O2/c1-27(18-9-11-29-12-10-18)15-16-5-4-6-17(13-16)23-25-21(14-22(28)26-23)19-7-2-3-8-20(19)24/h2-8,13-14,18H,9-12,15H2,1H3,(H,25,26,28)
• InChIKey: GLXDYMDWHYSWNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-fluorophenyl)-2-(3-{[methyl(oxan-4-yl)amino]methyl}phenyl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-(2-fluorophenyl)-2-(3-{[methyl(oxan-4-yl)amino]methyl}phenyl)-3H-pyrimidin-4-one
• Synonyms: 6-(2-fluorophenyl)-2-(3-{[methyl(tetrahydro-2H-pyran-4-yl)amino]methyl}phenyl)pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.620962
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.63841516
• LogD (pH = 7.4): 0.76959825
• Log P: 1.8366281
• Molar Refractivity: 112.9379 cm^3
• Polarizability: 42.333115 Å^3
• Polar Surface Area: 53.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.53
• LOG S: -4.23
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5