2-(butylsulfanyl)-6-[3-(2-fluorophenoxy)azetidin-1-yl]pyrimidin-4-amine

• ChemBase ID: 376261
• Molecular Formular: C17H21FN4OS
• Molecular Mass: 348.4382432
• Monoisotopic Mass: 348.14201053
• SMILES: n1c(N2CC(C2)Oc2c(F)cccc2)cc(nc1SCCCC)N
• Canonical SMILES: CCCCSc1nc(cc(n1)N)N1CC(C1)Oc1ccccc1F
• InChI: InChI=1S/C17H21FN4OS/c1-2-3-8-24-17-20-15(19)9-16(21-17)22-10-12(11-22)23-14-7-5-4-6-13(14)18/h4-7,9,12H,2-3,8,10-11H2,1H3,(H2,19,20,21)
• InChIKey: LZVFHCOCFARZGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(butylsulfanyl)-6-[3-(2-fluorophenoxy)azetidin-1-yl]pyrimidin-4-amine
• IUPAC Traditional name: 2-(butylsulfanyl)-6-[3-(2-fluorophenoxy)azetidin-1-yl]pyrimidin-4-amine
• Synonyms: 2-(butylthio)-6-[3-(2-fluorophenoxy)azetidin-1-yl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0361195
• LogD (pH = 7.4): 4.3808494
• Log P: 4.7198863
• Molar Refractivity: 97.5758 cm^3
• Polarizability: 35.996284 Å^3
• Polar Surface Area: 64.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.32
• LOG S: -5.43
• Polar Surface Area: 64.27 Å^2
• Rotatable Bonds: 7