6-[2-methyl-4-(4-methylphenyl)-5-oxopiperazine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 423443
• Molecular Formular: C17H18N4O4
• Molecular Mass: 342.34922
• Monoisotopic Mass: 342.13280508
• SMILES: N1(C(=O)c2cc(=O)[nH]c(=O)[nH]2)CC(=O)N(CC1C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)c1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C17H18N4O4/c1-10-3-5-12(6-4-10)21-8-11(2)20(9-15(21)23)16(24)13-7-14(22)19-17(25)18-13/h3-7,11H,8-9H2,1-2H3,(H2,18,19,22,25)
• InChIKey: OLZFEBXJIXDMKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-methyl-4-(4-methylphenyl)-5-oxopiperazine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-[2-methyl-4-(4-methylphenyl)-5-oxopiperazine-1-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 6-{[2-methyl-4-(4-methylphenyl)-5-oxo-1-piperazinyl]carbonyl}-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.81207
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.05264171
• LogD (pH = 7.4): -0.068739116
• Log P: -0.05243224
• Molar Refractivity: 89.859 cm^3
• Polarizability: 33.715294 Å^3
• Polar Surface Area: 98.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.24
• LOG S: -3.21
• Polar Surface Area: 106.34 Å^2
• Rotatable Bonds: 2