1-[(3,4-dimethylphenyl)methyl]-4-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}piperazin-2-one

• ChemBase ID: 327043
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: N1(C(=O)CN(Cc2cnc(nc2)c2occc2)CC1)Cc1cc(c(cc1)C)C
• Canonical SMILES: O=C1CN(CCN1Cc1ccc(c(c1)C)C)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C22H24N4O2/c1-16-5-6-18(10-17(16)2)14-26-8-7-25(15-21(26)27)13-19-11-23-22(24-12-19)20-4-3-9-28-20/h3-6,9-12H,7-8,13-15H2,1-2H3
• InChIKey: DMXBGRRVISDRNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,4-dimethylphenyl)methyl]-4-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}piperazin-2-one
• IUPAC Traditional name: 1-[(3,4-dimethylphenyl)methyl]-4-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}piperazin-2-one
• Synonyms: 1-(3,4-dimethylbenzyl)-4-{[2-(2-furyl)-5-pyrimidinyl]methyl}-2-piperazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7992604
• LogD (pH = 7.4): 3.1345136
• Log P: 3.1410089
• Molar Refractivity: 119.4932 cm^3
• Polarizability: 41.86789 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.39
• LOG S: -3.99
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 5