5-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-2-(4-methylphenyl)pyrimidin-4-ol

• ChemBase ID: 695130
• Molecular Formular: C22H20FN3O2
• Molecular Mass: 377.4115032
• Monoisotopic Mass: 377.15395512
• SMILES: c1(C(=O)N2CC(c3c(F)cccc3)CC2)c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: Cc1ccc(cc1)c1ncc(c(n1)O)C(=O)N1CCC(C1)c1ccccc1F
• InChI: InChI=1S/C22H20FN3O2/c1-14-6-8-15(9-7-14)20-24-12-18(21(27)25-20)22(28)26-11-10-16(13-26)17-4-2-3-5-19(17)23/h2-9,12,16H,10-11,13H2,1H3,(H,24,25,27)
• InChIKey: QLYIGPGKZHWRRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-2-(4-methylphenyl)pyrimidin-4-ol
• IUPAC Traditional name: 5-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-2-(4-methylphenyl)pyrimidin-4-ol
• Synonyms: 5-{[3-(2-fluorophenyl)pyrrolidin-1-yl]carbonyl}-2-(4-methylphenyl)pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.787132
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.2037287
• LogD (pH = 7.4): 5.2035594
• Log P: 5.2037325
• Molar Refractivity: 116.6648 cm^3
• Polarizability: 39.90719 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.08
• LOG S: -4.58
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 3