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

• ChemBase ID: 468011
• Molecular Formular: C22H21FN4O2
• Molecular Mass: 392.4261432
• Monoisotopic Mass: 392.16485415
• SMILES: c1(nc(cc(=O)[nH]1)Cc1cc(F)ccc1)c1cc(CN2CC(=O)NCC2)ccc1
• Canonical SMILES: O=C1NCCN(C1)Cc1cccc(c1)c1nc(Cc2cccc(c2)F)cc(=O)[nH]1
• InChI: InChI=1S/C22H21FN4O2/c23-18-6-2-3-15(10-18)11-19-12-20(28)26-22(25-19)17-5-1-4-16(9-17)13-27-8-7-24-21(29)14-27/h1-6,9-10,12H,7-8,11,13-14H2,(H,24,29)(H,25,26,28)
• InChIKey: QBGNOQAZGXTGMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.818689
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4679477
• LogD (pH = 7.4): 1.983004
• Log P: 2.01078
• Molar Refractivity: 110.0519 cm^3
• Polarizability: 40.95455 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.41
• LOG S: -4.12
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5