2-[4-(pyrimidin-5-yl)phenyl]pyrimidin-5-ol

• ChemBase ID: 642157
• Molecular Formular: C14H10N4O
• Molecular Mass: 250.2554
• Monoisotopic Mass: 250.08546096
• SMILES: c1(ncc(cn1)O)c1ccc(c2cncnc2)cc1
• Canonical SMILES: Oc1cnc(nc1)c1ccc(cc1)c1cncnc1
• InChI: InChI=1S/C14H10N4O/c19-13-7-17-14(18-8-13)11-3-1-10(2-4-11)12-5-15-9-16-6-12/h1-9,19H
• InChIKey: UFJCVRCASABWDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(pyrimidin-5-yl)phenyl]pyrimidin-5-ol
• IUPAC Traditional name: 2-[4-(pyrimidin-5-yl)phenyl]pyrimidin-5-ol
• Synonyms: 2-(4-pyrimidin-5-ylphenyl)pyrimidin-5-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.828347
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.761566
• LogD (pH = 7.4): 1.746454
• Log P: 1.7618388
• Molar Refractivity: 81.9148 cm^3
• Polarizability: 28.605495 Å^3
• Polar Surface Area: 71.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.84
• LOG S: -2.6
• Polar Surface Area: 71.79 Å^2
• Rotatable Bonds: 2