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

• ChemBase ID: 420992
• Molecular Formular: C18H20N4O5
• Molecular Mass: 372.3752
• Monoisotopic Mass: 372.14336976
• SMILES: N1(C(=O)CN(C(=O)CCn2c(=O)[nH]c(=O)cc2)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1=O)C(=O)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C18H20N4O5/c1-27-14-5-3-2-4-13(14)22-11-10-21(12-17(22)25)16(24)7-9-20-8-6-15(23)19-18(20)26/h2-6,8H,7,9-12H2,1H3,(H,19,23,26)
• InChIKey: PHCLZWVILHDHKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.76203
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.82907784
• LogD (pH = 7.4): -0.83091563
• Log P: -0.8290543
• Molar Refractivity: 95.2376 cm^3
• Polarizability: 36.33928 Å^3
• Polar Surface Area: 99.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.42
• LOG S: -2.87
• Polar Surface Area: 104.71 Å^2
• Rotatable Bonds: 5