2-(4-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)-5-fluoropyrimidine

• ChemBase ID: 626373
• Molecular Formular: C17H25FN6
• Molecular Mass: 332.4190032
• Monoisotopic Mass: 332.21247305
• SMILES: c1(c(n(nc1C)C(C)C)C)CN1CCN(c2ncc(cn2)F)CC1
• Canonical SMILES: Fc1cnc(nc1)N1CCN(CC1)Cc1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C17H25FN6/c1-12(2)24-14(4)16(13(3)21-24)11-22-5-7-23(8-6-22)17-19-9-15(18)10-20-17/h9-10,12H,5-8,11H2,1-4H3
• InChIKey: MBQLRGYFJZDICX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)-5-fluoropyrimidine
• IUPAC Traditional name: 5-fluoro-2-{4-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl}pyrimidine
• Synonyms: 5-fluoro-2-{4-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.5388353
• LogD (pH = 7.4): 1.9269725
• Log P: 2.0830345
• Molar Refractivity: 105.788 cm^3
• Polarizability: 34.731728 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: 1.17
• LOG S: -1.61
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 4