6-(2-chlorophenyl)-2-{4-[(3-oxopiperazin-1-yl)methyl]phenyl}-3,4-dihydropyrimidin-4-one

• ChemBase ID: 644596
• Molecular Formular: C21H19ClN4O2
• Molecular Mass: 394.85416
• Monoisotopic Mass: 394.11965355
• SMILES: c1(nc([nH]c(=O)c1)c1ccc(CN2CC(=O)NCC2)cc1)c1c(Cl)cccc1
• Canonical SMILES: O=C1NCCN(C1)Cc1ccc(cc1)c1nc(cc(=O)[nH]1)c1ccccc1Cl
• InChI: InChI=1S/C21H19ClN4O2/c22-17-4-2-1-3-16(17)18-11-19(27)25-21(24-18)15-7-5-14(6-8-15)12-26-10-9-23-20(28)13-26/h1-8,11H,9-10,12-13H2,(H,23,28)(H,24,25,27)
• InChIKey: NSMZIUFGEDUJRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-chlorophenyl)-2-{4-[(3-oxopiperazin-1-yl)methyl]phenyl}-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-(2-chlorophenyl)-2-{4-[(3-oxopiperazin-1-yl)methyl]phenyl}-3H-pyrimidin-4-one
• Synonyms: 6-(2-chlorophenyl)-2-{4-[(3-oxopiperazin-1-yl)methyl]phenyl}pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.793059
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1807685
• LogD (pH = 7.4): 1.8730704
• Log P: 1.9116282
• Molar Refractivity: 109.8853 cm^3
• Polarizability: 41.39475 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.78
• LOG S: -4.45
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4