2-(2-{[(furan-3-ylmethyl)(methyl)amino]methyl}phenyl)-5-methyl-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 500192
• Molecular Formular: C19H18F3N3O2
• Molecular Mass: 377.3603296
• Monoisotopic Mass: 377.13511149
• SMILES: c1(nc([nH]c(=O)c1C)c1c(CN(Cc2cocc2)C)cccc1)C(F)(F)F
• Canonical SMILES: CN(Cc1ccccc1c1nc(c(c(=O)[nH]1)C)C(F)(F)F)Cc1cocc1
• InChI: InChI=1S/C19H18F3N3O2/c1-12-16(19(20,21)22)23-17(24-18(12)26)15-6-4-3-5-14(15)10-25(2)9-13-7-8-27-11-13/h3-8,11H,9-10H2,1-2H3,(H,23,24,26)
• InChIKey: CHECTKLNPFLETJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[(furan-3-ylmethyl)(methyl)amino]methyl}phenyl)-5-methyl-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-(2-{[(furan-3-ylmethyl)(methyl)amino]methyl}phenyl)-5-methyl-6-(trifluoromethyl)-3H-pyrimidin-4-one
• Synonyms: 2-(2-{[(3-furylmethyl)(methyl)amino]methyl}phenyl)-5-methyl-6-(trifluoromethyl)-4(3H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.36551
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0243242
• LogD (pH = 7.4): 2.7099142
• Log P: 2.9335845
• Molar Refractivity: 96.5666 cm^3
• Polarizability: 35.083305 Å^3
• Polar Surface Area: 57.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.8
• LOG S: -4.35
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 5