2-ethyl-5-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]pyrimidine

• ChemBase ID: 350975
• Molecular Formular: C17H18FN3O
• Molecular Mass: 299.3427232
• Monoisotopic Mass: 299.14339043
• SMILES: N1(C(=O)c2cnc(nc2)CC)CC(c2c(F)cccc2)CC1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCC(C1)c1ccccc1F
• InChI: InChI=1S/C17H18FN3O/c1-2-16-19-9-13(10-20-16)17(22)21-8-7-12(11-21)14-5-3-4-6-15(14)18/h3-6,9-10,12H,2,7-8,11H2,1H3
• InChIKey: OZZAHJMPSCBTGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-5-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]pyrimidine
• IUPAC Traditional name: 2-ethyl-5-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]pyrimidine
• Synonyms: 2-ethyl-5-{[3-(2-fluorophenyl)-1-pyrrolidinyl]carbonyl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.512619
• LogD (pH = 7.4): 2.5126312
• Log P: 2.5126312
• Molar Refractivity: 83.1694 cm^3
• Polarizability: 30.883709 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.33
• LOG S: -2.52
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 3