5-{2-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl}-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 532086
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1C(CN(c2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)C(=O)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C19H24N4O3/c1-13-12-22(16-6-4-5-7-17(16)26-3)8-9-23(13)18(24)10-15-11-20-14(2)21-19(15)25/h4-7,11,13H,8-10,12H2,1-3H3,(H,20,21,25)
• InChIKey: LDZZMQIUIWNASD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl}-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-{2-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl}-2-methyl-3H-pyrimidin-4-one
• Synonyms: 5-{2-[4-(2-methoxyphenyl)-2-methyl-1-piperazinyl]-2-oxoethyl}-2-methyl-4(3H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.2351465
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.64788365
• LogD (pH = 7.4): 0.6427628
• Log P: 0.6483465
• Molar Refractivity: 99.0194 cm^3
• Polarizability: 37.54952 Å^3
• Polar Surface Area: 74.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.02
• LOG S: -2.67
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 4