[2-(5-propylpyrimidin-2-yl)phenyl]methanol

• ChemBase ID: 768338
• Molecular Formular: C14H16N2O
• Molecular Mass: 228.28964
• Monoisotopic Mass: 228.12626314
• SMILES: c1(ncc(cn1)CCC)c1c(CO)cccc1
• Canonical SMILES: CCCc1cnc(nc1)c1ccccc1CO
• InChI: InChI=1S/C14H16N2O/c1-2-5-11-8-15-14(16-9-11)13-7-4-3-6-12(13)10-17/h3-4,6-9,17H,2,5,10H2,1H3
• InChIKey: QTZYRHKEBQTTMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(5-propylpyrimidin-2-yl)phenyl]methanol
• IUPAC Traditional name: [2-(5-propylpyrimidin-2-yl)phenyl]methanol
• Synonyms: [2-(5-propylpyrimidin-2-yl)phenyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.035259
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9774969
• LogD (pH = 7.4): 2.9775157
• Log P: 2.977516
• Molar Refractivity: 79.1925 cm^3
• Polarizability: 26.735792 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.65
• LOG S: -3.13
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 4