5-chloro-2-methyl-6-[3-(2-methylpropoxy)phenyl]pyrimidin-4-ol

• ChemBase ID: 327075
• Molecular Formular: C15H17ClN2O2
• Molecular Mass: 292.76068
• Monoisotopic Mass: 292.09785547
• SMILES: c1(c(nc(nc1O)C)c1cc(OCC(C)C)ccc1)Cl
• Canonical SMILES: CC(COc1cccc(c1)c1nc(C)nc(c1Cl)O)C
• InChI: InChI=1S/C15H17ClN2O2/c1-9(2)8-20-12-6-4-5-11(7-12)14-13(16)15(19)18-10(3)17-14/h4-7,9H,8H2,1-3H3,(H,17,18,19)
• InChIKey: YFQAUELGVHAKOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-methyl-6-[3-(2-methylpropoxy)phenyl]pyrimidin-4-ol
• IUPAC Traditional name: 5-chloro-2-methyl-6-[3-(2-methylpropoxy)phenyl]pyrimidin-4-ol
• Synonyms: 5-chloro-6-(3-isobutoxyphenyl)-2-methylpyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.737778
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.5377045
• LogD (pH = 7.4): 4.537518
• Log P: 4.5377126
• Molar Refractivity: 79.4175 cm^3
• Polarizability: 31.818115 Å^3
• Polar Surface Area: 55.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.9
• LOG S: -3.81
• Polar Surface Area: 55.24 Å^2
• Rotatable Bonds: 4