5-fluoro-2-(4-{[2-(propylsulfanyl)pyrimidin-5-yl]methyl}piperazin-1-yl)pyrimidine

• ChemBase ID: 701401
• Molecular Formular: C16H21FN6S
• Molecular Mass: 348.4415432
• Monoisotopic Mass: 348.15324392
• SMILES: c1(N2CCN(Cc3cnc(nc3)SCCC)CC2)ncc(cn1)F
• Canonical SMILES: CCCSc1ncc(cn1)CN1CCN(CC1)c1ncc(cn1)F
• InChI: InChI=1S/C16H21FN6S/c1-2-7-24-16-20-8-13(9-21-16)12-22-3-5-23(6-4-22)15-18-10-14(17)11-19-15/h8-11H,2-7,12H2,1H3
• InChIKey: LPRVJPBWQWPILU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-(4-{[2-(propylsulfanyl)pyrimidin-5-yl]methyl}piperazin-1-yl)pyrimidine
• IUPAC Traditional name: 5-fluoro-2-(4-{[2-(propylsulfanyl)pyrimidin-5-yl]methyl}piperazin-1-yl)pyrimidine
• Synonyms: 5-fluoro-2-(4-{[2-(propylthio)pyrimidin-5-yl]methyl}piperazin-1-yl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.1312687
• LogD (pH = 7.4): 2.6949
• Log P: 2.7099051
• Molar Refractivity: 96.667 cm^3
• Polarizability: 35.772995 Å^3
• Polar Surface Area: 58.04 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: 1.58
• LOG S: -2.08
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 6