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

• ChemBase ID: 545313
• Molecular Formular: C16H15ClN4O4
• Molecular Mass: 362.7677
• Monoisotopic Mass: 362.07818266
• SMILES: N1(C(=O)CN(C(=O)Cc2c(=O)[nH]c(=O)[nH]c2)CC1)c1c(Cl)cccc1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)c1ccccc1Cl)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C16H15ClN4O4/c17-11-3-1-2-4-12(11)21-6-5-20(9-14(21)23)13(22)7-10-8-18-16(25)19-15(10)24/h1-4,8H,5-7,9H2,(H2,18,19,24,25)
• InChIKey: FQKBFVWKEWPEHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.673482
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4861619
• LogD (pH = 7.4): -0.48841423
• Log P: -0.4861331
• Molar Refractivity: 88.522 cm^3
• Polarizability: 33.91009 Å^3
• Polar Surface Area: 98.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.85
• LOG S: -2.57
• Polar Surface Area: 106.34 Å^2
• Rotatable Bonds: 3