1-{3-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 767011
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1C(CN(c2ccc(cc2)C)CC1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(C(C1)C)C(=O)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C19H24N4O3/c1-14-3-5-16(6-4-14)22-11-12-23(15(2)13-22)18(25)8-10-21-9-7-17(24)20-19(21)26/h3-7,9,15H,8,10-13H2,1-2H3,(H,20,24,26)
• InChIKey: JXOWGFMMHMLBPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-{3-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]-3-oxopropyl}-3H-pyrimidine-2,4-dione
• Synonyms: 1-{3-[2-methyl-4-(4-methylphenyl)-1-piperazinyl]-3-oxopropyl}-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.762032
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3780146
• LogD (pH = 7.4): 1.3899866
• Log P: 1.3920268
• Molar Refractivity: 99.2742 cm^3
• Polarizability: 37.282635 Å^3
• Polar Surface Area: 72.96 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: 0.77
• LOG S: -2.46
• Polar Surface Area: 78.41 Å^2
• Rotatable Bonds: 4