2-[3-({[(2-fluorophenyl)methyl](2-hydroxyethyl)amino}methyl)phenyl]-5,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 829391
• Molecular Formular: C22H24FN3O2
• Molecular Mass: 381.4432632
• Monoisotopic Mass: 381.18525524
• SMILES: [nH]1c(nc(c(c1=O)C)C)c1cc(CN(Cc2c(F)cccc2)CCO)ccc1
• Canonical SMILES: OCCN(Cc1ccccc1F)Cc1cccc(c1)c1nc(C)c(c(=O)[nH]1)C
• InChI: InChI=1S/C22H24FN3O2/c1-15-16(2)24-21(25-22(15)28)18-8-5-6-17(12-18)13-26(10-11-27)14-19-7-3-4-9-20(19)23/h3-9,12,27H,10-11,13-14H2,1-2H3,(H,24,25,28)
• InChIKey: CURHVXSZSOJAIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-({[(2-fluorophenyl)methyl](2-hydroxyethyl)amino}methyl)phenyl]-5,6-dimethyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-[3-({[(2-fluorophenyl)methyl](2-hydroxyethyl)amino}methyl)phenyl]-5,6-dimethyl-3H-pyrimidin-4-one
• Synonyms: 2-(3-{[(2-fluorobenzyl)(2-hydroxyethyl)amino]methyl}phenyl)-5,6-dimethylpyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.789985
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2795936
• LogD (pH = 7.4): 2.7995665
• Log P: 2.9265394
• Molar Refractivity: 109.8604 cm^3
• Polarizability: 41.07942 Å^3
• Polar Surface Area: 64.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.93
• LOG S: -4.49
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 7