5-{2-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 790407
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: CC1CN(CCN1C(=O)Cc1c[nH]c(=O)[nH]c1=O)c1ccccc1C
• InChI: InChI=1S/C18H22N4O3/c1-12-5-3-4-6-15(12)21-7-8-22(13(2)11-21)16(23)9-14-10-19-18(25)20-17(14)24/h3-6,10,13H,7-9,11H2,1-2H3,(H2,19,20,24,25)
• InChIKey: YVVVOLNFUFAEBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-{2-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl}-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-{2-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl}pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.673487
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.96471334
• LogD (pH = 7.4): 0.9708431
• Log P: 0.9732321
• Molar Refractivity: 94.217 cm^3
• Polarizability: 35.448246 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.52
• LOG S: -3.0
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 3