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

• ChemBase ID: 771337
• Molecular Formular: C18H20N4O5
• Molecular Mass: 372.3752
• Monoisotopic Mass: 372.14336976
• SMILES: C1(=O)N(CCN(C(=O)Cn2c(=O)[nH]c(=O)cc2)C1C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)C(=O)Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C18H20N4O5/c1-12-17(25)22(13-3-5-14(27-2)6-4-13)10-9-21(12)16(24)11-20-8-7-15(23)19-18(20)26/h3-8,12H,9-11H2,1-2H3,(H,19,23,26)
• InChIKey: HPSBBVIMTIMTJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.746825
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.49732712
• LogD (pH = 7.4): -0.4992303
• Log P: -0.4973028
• Molar Refractivity: 95.0321 cm^3
• Polarizability: 36.33716 Å^3
• Polar Surface Area: 99.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.17
• LOG S: -3.08
• Polar Surface Area: 104.71 Å^2
• Rotatable Bonds: 4