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

• ChemBase ID: 549710
• Molecular Formular: C17H18N4O4
• Molecular Mass: 342.34922
• Monoisotopic Mass: 342.13280508
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C17H18N4O4/c1-11-2-4-13(5-3-11)21-7-6-20(10-15(21)23)14(22)8-12-9-18-17(25)19-16(12)24/h2-5,9H,6-8,10H2,1H3,(H2,18,19,24,25)
• InChIKey: DXFYOCJUCXXFSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[4-(4-methylphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-{2-[4-(4-methylphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-{2-[4-(4-methylphenyl)-3-oxo-1-piperazinyl]-2-oxoethyl}-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.673482
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.57678515
• LogD (pH = 7.4): -0.57903755
• Log P: -0.57675636
• Molar Refractivity: 88.7584 cm^3
• Polarizability: 33.715305 Å^3
• Polar Surface Area: 98.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.6
• LOG S: -2.21
• Polar Surface Area: 106.34 Å^2
• Rotatable Bonds: 3