2-{4-methyl-6-[3-(1H-pyrazol-3-yl)phenyl]pyrimidin-2-yl}phenol

• ChemBase ID: 444531
• Molecular Formular: C20H16N4O
• Molecular Mass: 328.36724
• Monoisotopic Mass: 328.13241115
• SMILES: c1(nc(cc(n1)C)c1cc(c2n[nH]cc2)ccc1)c1c(O)cccc1
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1O)c1cccc(c1)c1cc[nH]n1
• InChI: InChI=1S/C20H16N4O/c1-13-11-18(23-20(22-13)16-7-2-3-8-19(16)25)15-6-4-5-14(12-15)17-9-10-21-24-17/h2-12,25H,1H3,(H,21,24)
• InChIKey: IGUKIEHNPVFFAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-methyl-6-[3-(1H-pyrazol-3-yl)phenyl]pyrimidin-2-yl}phenol
• IUPAC Traditional name: 2-{4-methyl-6-[3-(1H-pyrazol-3-yl)phenyl]pyrimidin-2-yl}phenol
• Synonyms: 2-{4-methyl-6-[3-(1H-pyrazol-3-yl)phenyl]-2-pyrimidinyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.310116
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.7075305
• LogD (pH = 7.4): 4.3686647
• Log P: 4.7146144
• Molar Refractivity: 107.9216 cm^3
• Polarizability: 40.017933 Å^3
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.67
• LOG S: -4.15
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 3