5-fluoro-6-methyl-2-(4-{[methyl(2-phenylethyl)amino]methyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 460175
• Molecular Formular: C21H22FN3O
• Molecular Mass: 351.4172832
• Monoisotopic Mass: 351.17469056
• SMILES: [nH]1c(nc(c(c1=O)F)C)c1ccc(CN(CCc2ccccc2)C)cc1
• Canonical SMILES: CN(Cc1ccc(cc1)c1nc(C)c(c(=O)[nH]1)F)CCc1ccccc1
• InChI: InChI=1S/C21H22FN3O/c1-15-19(22)21(26)24-20(23-15)18-10-8-17(9-11-18)14-25(2)13-12-16-6-4-3-5-7-16/h3-11H,12-14H2,1-2H3,(H,23,24,26)
• InChIKey: QKIMIRXMZIPIHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-6-methyl-2-(4-{[methyl(2-phenylethyl)amino]methyl}phenyl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-fluoro-6-methyl-2-(4-{[methyl(2-phenylethyl)amino]methyl}phenyl)-3H-pyrimidin-4-one
• Synonyms: 5-fluoro-6-methyl-2-(4-{[methyl(2-phenylethyl)amino]methyl}phenyl)pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.243037
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.80190545
• LogD (pH = 7.4): 2.2091005
• Log P: 2.3818147
• Molar Refractivity: 103.9525 cm^3
• Polarizability: 38.58118 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.46
• LOG S: -4.72
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 6