4-[3-(2-fluorophenyl)pyrrolidin-1-yl]-5,6-dimethylpyrimidine

• ChemBase ID: 542833
• Molecular Formular: C16H18FN3
• Molecular Mass: 271.3326232
• Monoisotopic Mass: 271.14847581
• SMILES: c1(N2CC(c3c(F)cccc3)CC2)c(c(ncn1)C)C
• Canonical SMILES: Fc1ccccc1C1CCN(C1)c1ncnc(c1C)C
• InChI: InChI=1S/C16H18FN3/c1-11-12(2)18-10-19-16(11)20-8-7-13(9-20)14-5-3-4-6-15(14)17/h3-6,10,13H,7-9H2,1-2H3
• InChIKey: JDSAUMFSGIFJEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(2-fluorophenyl)pyrrolidin-1-yl]-5,6-dimethylpyrimidine
• IUPAC Traditional name: 4-[3-(2-fluorophenyl)pyrrolidin-1-yl]-5,6-dimethylpyrimidine
• Synonyms: 4-[3-(2-fluorophenyl)pyrrolidin-1-yl]-5,6-dimethylpyrimidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 3.15
• LOG S: -4.52
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 2
• H Acceptors: 2
• H Donor: 0

JChem

• Molar Refractivity: 79.4211 cm^3
• Polarizability: 29.00994 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.972258
• LogD (pH = 7.4): 3.4334517
• Log P: 3.4443047