5-fluoro-N2-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]-N4,N4-dimethylpyrimidine-2,4-diamine

• ChemBase ID: 575974
• Molecular Formular: C14H24FN5O2S
• Molecular Mass: 345.4360632
• Monoisotopic Mass: 345.16347425
• SMILES: S(=O)(=O)(N1C(CCNc2nc(c(cn2)F)N(C)C)CCCC1)C
• Canonical SMILES: CN(c1nc(NCCC2CCCCN2S(=O)(=O)C)ncc1F)C
• InChI: InChI=1S/C14H24FN5O2S/c1-19(2)13-12(15)10-17-14(18-13)16-8-7-11-6-4-5-9-20(11)23(3,21)22/h10-11H,4-9H2,1-3H3,(H,16,17,18)
• InChIKey: LEZYVSJPDNKRQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-N2-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]-N4,N4-dimethylpyrimidine-2,4-diamine
• IUPAC Traditional name: 5-fluoro-N2-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]-N4,N4-dimethylpyrimidine-2,4-diamine
• Synonyms: 5-fluoro-N~4~,N~4~-dimethyl-N~2~-{2-[1-(methylsulfonyl)piperidin-2-yl]ethyl}pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.349003
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.5620483
• LogD (pH = 7.4): 0.7540222
• Log P: 0.75717354
• Molar Refractivity: 90.3895 cm^3
• Polarizability: 33.59864 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.55
• LOG S: -3.29
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 5