5-({4-[1-(4-fluorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl}amino)-1-methylpiperidin-2-one

• ChemBase ID: 768229
• Molecular Formular: C19H19FN6O
• Molecular Mass: 366.3921632
• Monoisotopic Mass: 366.16043748
• SMILES: c1(cn(nc1)c1ccc(cc1)F)c1nc(ncc1)NC1CN(C(=O)CC1)C
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)c1ccnc(n1)NC1CCC(=O)N(C1)C
• InChI: InChI=1S/C19H19FN6O/c1-25-12-15(4-7-18(25)27)23-19-21-9-8-17(24-19)13-10-22-26(11-13)16-5-2-14(20)3-6-16/h2-3,5-6,8-11,15H,4,7,12H2,1H3,(H,21,23,24)
• InChIKey: PXGBIRYUFXRDIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({4-[1-(4-fluorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl}amino)-1-methylpiperidin-2-one
• IUPAC Traditional name: 5-({4-[1-(4-fluorophenyl)pyrazol-4-yl]pyrimidin-2-yl}amino)-1-methylpiperidin-2-one
• Synonyms: 5-({4-[1-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-pyrimidinyl}amino)-1-methyl-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.52903
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9931172
• LogD (pH = 7.4): 1.9951782
• Log P: 1.9952047
• Molar Refractivity: 101.0602 cm^3
• Polarizability: 38.892296 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.8
• LOG S: -4.27
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4