8-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-5-fluoroquinoline

• ChemBase ID: 752537
• Molecular Formular: C19H19FN4
• Molecular Mass: 322.3793632
• Monoisotopic Mass: 322.15937485
• SMILES: c1(nc(c2c3c(c(cc2)F)cccn3)cc(n1)CC)N1CCCC1
• Canonical SMILES: CCc1nc(nc(c1)c1ccc(c2c1nccc2)F)N1CCCC1
• InChI: InChI=1S/C19H19FN4/c1-2-13-12-17(23-19(22-13)24-10-3-4-11-24)15-7-8-16(20)14-6-5-9-21-18(14)15/h5-9,12H,2-4,10-11H2,1H3
• InChIKey: LQNGFHHGWOLDLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-5-fluoroquinoline
• IUPAC Traditional name: 8-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-5-fluoroquinoline
• Synonyms: 8-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-5-fluoroquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.3958497
• LogD (pH = 7.4): 4.40755
• Log P: 4.407701
• Molar Refractivity: 92.7582 cm^3
• Polarizability: 37.167637 Å^3
• Polar Surface Area: 41.91 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: 3.59
• LOG S: -4.62
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 3