{2-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]phenyl}methanol

• ChemBase ID: 566468
• Molecular Formular: C18H17N3O
• Molecular Mass: 291.34708
• Monoisotopic Mass: 291.13716218
• SMILES: n1c(c2c(CO)cccc2)nccc1c1c(nc(cc1)C)C
• Canonical SMILES: OCc1ccccc1c1nccc(n1)c1ccc(nc1C)C
• InChI: InChI=1S/C18H17N3O/c1-12-7-8-15(13(2)20-12)17-9-10-19-18(21-17)16-6-4-3-5-14(16)11-22/h3-10,22H,11H2,1-2H3
• InChIKey: WNMHHBHRMINWPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]phenyl}methanol
• IUPAC Traditional name: {2-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]phenyl}methanol
• Synonyms: {2-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]phenyl}methanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.52
• LOG S: -3.48
• Polar Surface Area: 58.9 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1

JChem

• Molar Refractivity: 96.7396 cm^3
• Polarizability: 34.92124 Å^3
• Polar Surface Area: 58.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.031259
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3599916
• LogD (pH = 7.4): 2.8375297
• Log P: 2.8489866