5-{2-[4-(4-methoxyphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 590048
• Molecular Formular: C18H20N4O5
• Molecular Mass: 372.3752
• Monoisotopic Mass: 372.14336976
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N1CC(=O)N(CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1=O)C(=O)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C18H20N4O5/c1-11-14(17(25)20-18(26)19-11)9-15(23)21-7-8-22(16(24)10-21)12-3-5-13(27-2)6-4-12/h3-6H,7-10H2,1-2H3,(H2,19,20,25,26)
• InChIKey: XLWRIKSIHGVEJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.93776
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.045792
• LogD (pH = 7.4): -1.0470191
• Log P: -1.0457764
• Molar Refractivity: 95.9995 cm^3
• Polarizability: 36.33719 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: 0.54
• LOG S: -2.38
• Polar Surface Area: 115.57 Å^2
• Rotatable Bonds: 4