5,6-dimethyl-2-{3-[(4-phenylpiperazin-1-yl)methyl]phenyl}-3,4-dihydropyrimidin-4-one

• ChemBase ID: 636666
• Molecular Formular: C23H26N4O
• Molecular Mass: 374.47874
• Monoisotopic Mass: 374.21066147
• SMILES: [nH]1c(nc(c(c1=O)C)C)c1cc(CN2CCN(CC2)c2ccccc2)ccc1
• Canonical SMILES: Cc1nc([nH]c(=O)c1C)c1cccc(c1)CN1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C23H26N4O/c1-17-18(2)24-22(25-23(17)28)20-8-6-7-19(15-20)16-26-11-13-27(14-12-26)21-9-4-3-5-10-21/h3-10,15H,11-14,16H2,1-2H3,(H,24,25,28)
• InChIKey: DSXGXADCLMVQKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-2-{3-[(4-phenylpiperazin-1-yl)methyl]phenyl}-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5,6-dimethyl-2-{3-[(4-phenylpiperazin-1-yl)methyl]phenyl}-3H-pyrimidin-4-one
• Synonyms: 5,6-dimethyl-2-{3-[(4-phenylpiperazin-1-yl)methyl]phenyl}pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.049978
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3709385
• LogD (pH = 7.4): 3.0869088
• Log P: 3.386074
• Molar Refractivity: 115.2877 cm^3
• Polarizability: 43.082924 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: 3
• H Donor: 1
• Log P: 2.93
• LOG S: -4.43
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4