2-(2-{[4-(2,4-difluorophenyl)piperazin-1-yl]methyl}phenyl)-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 534739
• Molecular Formular: C22H22F2N4O
• Molecular Mass: 396.4330864
• Monoisotopic Mass: 396.17616778
• SMILES: c1([nH]c(=O)cc(n1)C)c1c(CN2CCN(c3c(cc(cc3)F)F)CC2)cccc1
• Canonical SMILES: Fc1ccc(c(c1)F)N1CCN(CC1)Cc1ccccc1c1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C22H22F2N4O/c1-15-12-21(29)26-22(25-15)18-5-3-2-4-16(18)14-27-8-10-28(11-9-27)20-7-6-17(23)13-19(20)24/h2-7,12-13H,8-11,14H2,1H3,(H,25,26,29)
• InChIKey: ZDNVJJQLTZXRSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[4-(2,4-difluorophenyl)piperazin-1-yl]methyl}phenyl)-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-(2-{[4-(2,4-difluorophenyl)piperazin-1-yl]methyl}phenyl)-6-methyl-3H-pyrimidin-4-one
• Synonyms: 2-(2-{[4-(2,4-difluorophenyl)piperazin-1-yl]methyl}phenyl)-6-methylpyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.068915
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6714339
• LogD (pH = 7.4): 3.2301607
• Log P: 3.3937368
• Molar Refractivity: 111.3634 cm^3
• Polarizability: 40.557995 Å^3
• Polar Surface Area: 47.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.7
• LOG S: -4.39
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4