5-[2-(4-fluorophenyl)azetidine-1-carbonyl]-2-(pyridin-2-yl)pyrimidin-4-ol

• ChemBase ID: 595702
• Molecular Formular: C19H15FN4O2
• Molecular Mass: 350.3464032
• Monoisotopic Mass: 350.11790396
• SMILES: N1(C(=O)c2c(nc(nc2)c2ncccc2)O)C(CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1CCN1C(=O)c1cnc(nc1O)c1ccccn1
• InChI: InChI=1S/C19H15FN4O2/c20-13-6-4-12(5-7-13)16-8-10-24(16)19(26)14-11-22-17(23-18(14)25)15-3-1-2-9-21-15/h1-7,9,11,16H,8,10H2,(H,22,23,25)
• InChIKey: JJPLOZKFNMOMBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(4-fluorophenyl)azetidine-1-carbonyl]-2-(pyridin-2-yl)pyrimidin-4-ol
• IUPAC Traditional name: 5-[2-(4-fluorophenyl)azetidine-1-carbonyl]-2-(pyridin-2-yl)pyrimidin-4-ol
• Synonyms: 5-{[2-(4-fluorophenyl)azetidin-1-yl]carbonyl}-2-pyridin-2-ylpyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.605948
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6301954
• LogD (pH = 7.4): 3.629968
• Log P: 3.6302311
• Molar Refractivity: 104.1663 cm^3
• Polarizability: 35.44026 Å^3
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.05
• LOG S: -2.65
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 3