1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-4-(2,2,2-trifluoroethyl)piperazine

• ChemBase ID: 834846
• Molecular Formular: C15H18F3N5
• Molecular Mass: 325.3321296
• Monoisotopic Mass: 325.15143026
• SMILES: c12c(nc(cc2C)C)ncnc1N1CCN(CC(F)(F)F)CC1
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2N1CCN(CC1)CC(F)(F)F
• InChI: InChI=1S/C15H18F3N5/c1-10-7-11(2)21-13-12(10)14(20-9-19-13)23-5-3-22(4-6-23)8-15(16,17)18/h7,9H,3-6,8H2,1-2H3
• InChIKey: CWRQZHVIUSVKBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-4-(2,2,2-trifluoroethyl)piperazine
• IUPAC Traditional name: 1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-4-(2,2,2-trifluoroethyl)piperazine
• Synonyms: 5,7-dimethyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrido[2,3-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6803608
• LogD (pH = 7.4): 2.681884
• Log P: 2.6819034
• Molar Refractivity: 84.0914 cm^3
• Polarizability: 30.235676 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.13
• LOG S: -2.38
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 3