4-(4-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)-5,6-dimethylpyrimidine

• ChemBase ID: 578957
• Molecular Formular: C20H23FN6
• Molecular Mass: 366.4352232
• Monoisotopic Mass: 366.19682299
• SMILES: n1(ncc(c1)CN1CCN(c2c(c(ncn2)C)C)CC1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1n1ncc(c1)CN1CCN(CC1)c1ncnc(c1C)C
• InChI: InChI=1S/C20H23FN6/c1-15-16(2)22-14-23-20(15)26-9-7-25(8-10-26)12-17-11-24-27(13-17)19-6-4-3-5-18(19)21/h3-6,11,13-14H,7-10,12H2,1-2H3
• InChIKey: PQKZODJDYYKNRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)-5,6-dimethylpyrimidine
• IUPAC Traditional name: 4-(4-{[1-(2-fluorophenyl)pyrazol-4-yl]methyl}piperazin-1-yl)-5,6-dimethylpyrimidine
• Synonyms: 4-(4-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)-5,6-dimethylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6151766
• LogD (pH = 7.4): 3.0941362
• Log P: 3.1971416
• Molar Refractivity: 106.3379 cm^3
• Polarizability: 39.533577 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.77
• LOG S: -3.23
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 4