5-[4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 671814
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: c1(C(=O)N2C(CN(c3c(OC)cccc3)CC2)C)c(=O)[nH]c(nc1)C
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)C(=O)c1cnc([nH]c1=O)C
• InChI: InChI=1S/C18H22N4O3/c1-12-11-21(15-6-4-5-7-16(15)25-3)8-9-22(12)18(24)14-10-19-13(2)20-17(14)23/h4-7,10,12H,8-9,11H2,1-3H3,(H,19,20,23)
• InChIKey: YMPPUYAPLCAFJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.010721
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7152335
• LogD (pH = 7.4): 0.70640504
• Log P: 0.7157122
• Molar Refractivity: 94.4702 cm^3
• Polarizability: 35.71327 Å^3
• Polar Surface Area: 74.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.04
• LOG S: -3.04
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 3