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

• ChemBase ID: 412737
• Molecular Formular: C22H23ClN4O
• Molecular Mass: 394.89722
• Monoisotopic Mass: 394.15603906
• SMILES: c1(nc([nH]c(=O)c1)c1cc(CN2CCN(CC2)C)ccc1)c1c(Cl)cccc1
• Canonical SMILES: CN1CCN(CC1)Cc1cccc(c1)c1nc(cc(=O)[nH]1)c1ccccc1Cl
• InChI: InChI=1S/C22H23ClN4O/c1-26-9-11-27(12-10-26)15-16-5-4-6-17(13-16)22-24-20(14-21(28)25-22)18-7-2-3-8-19(18)23/h2-8,13-14H,9-12,15H2,1H3,(H,24,25,28)
• InChIKey: BFPQAAJUAXPGAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.902776
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.35261476
• LogD (pH = 7.4): 2.1120353
• Log P: 2.6235163
• Molar Refractivity: 115.1009 cm^3
• Polarizability: 43.548088 Å^3
• Polar Surface Area: 47.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.69
• LOG S: -5.23
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4