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

• ChemBase ID: 790081
• Molecular Formular: C17H18N4O5
• Molecular Mass: 358.34862
• Monoisotopic Mass: 358.1277197
• SMILES: N1(C(=O)CN(C(=O)Cc2c(=O)[nH]c(=O)[nH]c2)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1=O)C(=O)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C17H18N4O5/c1-26-13-5-3-2-4-12(13)21-7-6-20(10-15(21)23)14(22)8-11-9-18-17(25)19-16(11)24/h2-5,9H,6-8,10H2,1H3,(H2,18,19,24,25)
• InChIKey: GVWCKWBFVTVSMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.673482
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2478778
• LogD (pH = 7.4): -1.2501302
• Log P: -1.247849
• Molar Refractivity: 90.1804 cm^3
• Polarizability: 34.513016 Å^3
• Polar Surface Area: 108.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.37
• LOG S: -2.13
• Polar Surface Area: 115.57 Å^2
• Rotatable Bonds: 4