5-(4-ethylphenyl)pyrimidin-2-ol

• ChemBase ID: 450116
• Molecular Formular: C12H12N2O
• Molecular Mass: 200.23648
• Monoisotopic Mass: 200.09496301
• SMILES: c1(ncc(c2ccc(cc2)CC)cn1)O
• Canonical SMILES: CCc1ccc(cc1)c1cnc(nc1)O
• InChI: InChI=1S/C12H12N2O/c1-2-9-3-5-10(6-4-9)11-7-13-12(15)14-8-11/h3-8H,2H2,1H3,(H,13,14,15)
• InChIKey: HDJUCKYWSJYLHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-ethylphenyl)pyrimidin-2-ol
• IUPAC Traditional name: 5-(4-ethylphenyl)pyrimidin-2-ol
• Synonyms: 5-(4-ethylphenyl)pyrimidin-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.697127
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0301714
• LogD (pH = 7.4): 3.0301714
• Log P: 3.0301716
• Molar Refractivity: 59.4276 cm^3
• Polarizability: 23.73611 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.23
• LOG S: -3.42
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 2