2-{4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl}-5-ethylpyrimidine

• ChemBase ID: 532259
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: c1(N2CCN(Cc3c(cc(cc3)OC)OC)CC2)ncc(cn1)CC
• Canonical SMILES: COc1cc(OC)ccc1CN1CCN(CC1)c1ncc(cn1)CC
• InChI: InChI=1S/C19H26N4O2/c1-4-15-12-20-19(21-13-15)23-9-7-22(8-10-23)14-16-5-6-17(24-2)11-18(16)25-3/h5-6,11-13H,4,7-10,14H2,1-3H3
• InChIKey: ZPFVNLFJFZIMMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl}-5-ethylpyrimidine
• IUPAC Traditional name: 2-{4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl}-5-ethylpyrimidine
• Synonyms: 2-[4-(2,4-dimethoxybenzyl)piperazin-1-yl]-5-ethylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.7973008
• LogD (pH = 7.4): 2.9665227
• Log P: 3.0508056
• Molar Refractivity: 100.3282 cm^3
• Polarizability: 37.91448 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.64
• LOG S: -2.94
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 6