[5-(5-ethylpyrimidin-2-yl)-2-fluorophenyl]methanol

• ChemBase ID: 536215
• Molecular Formular: C13H13FN2O
• Molecular Mass: 232.2535232
• Monoisotopic Mass: 232.10119127
• SMILES: c1(ncc(cn1)CC)c1cc(c(cc1)F)CO
• Canonical SMILES: CCc1cnc(nc1)c1ccc(c(c1)CO)F
• InChI: InChI=1S/C13H13FN2O/c1-2-9-6-15-13(16-7-9)10-3-4-12(14)11(5-10)8-17/h3-7,17H,2,8H2,1H3
• InChIKey: VJXMSGKXQJYZEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(5-ethylpyrimidin-2-yl)-2-fluorophenyl]methanol
• IUPAC Traditional name: [5-(5-ethylpyrimidin-2-yl)-2-fluorophenyl]methanol
• Synonyms: [5-(5-ethylpyrimidin-2-yl)-2-fluorophenyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.368048
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.704196
• LogD (pH = 7.4): 2.7042468
• Log P: 2.7042475
• Molar Refractivity: 74.8079 cm^3
• Polarizability: 24.523476 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.34
• LOG S: -2.89
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 3