4-{1-[(5-ethyl-2-methylpyrimidin-4-yl)amino]ethyl}-2-fluorophenol

• ChemBase ID: 704945
• Molecular Formular: C15H18FN3O
• Molecular Mass: 275.3213232
• Monoisotopic Mass: 275.14339043
• SMILES: c1(nc(ncc1CC)C)NC(c1cc(c(cc1)O)F)C
• Canonical SMILES: CCc1cnc(nc1NC(c1ccc(c(c1)F)O)C)C
• InChI: InChI=1S/C15H18FN3O/c1-4-11-8-17-10(3)19-15(11)18-9(2)12-5-6-14(20)13(16)7-12/h5-9,20H,4H2,1-3H3,(H,17,18,19)
• InChIKey: GAWKTVQIVGJOTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(5-ethyl-2-methylpyrimidin-4-yl)amino]ethyl}-2-fluorophenol
• IUPAC Traditional name: 4-{1-[(5-ethyl-2-methylpyrimidin-4-yl)amino]ethyl}-2-fluorophenol
• Synonyms: 4-{1-[(5-ethyl-2-methylpyrimidin-4-yl)amino]ethyl}-2-fluorophenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.397667
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9577315
• LogD (pH = 7.4): 3.5974202
• Log P: 3.6616123
• Molar Refractivity: 78.7249 cm^3
• Polarizability: 28.591625 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.36
• LOG S: -3.49
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 4