8-fluoro-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)quinoline-2-carboxamide

• ChemBase ID: 395540
• Molecular Formular: C20H19FN4O
• Molecular Mass: 350.3894632
• Monoisotopic Mass: 350.15428947
• SMILES: n1c2c(F)cccc2ccc1C(=O)NCCc1nc2c(c(n1)C)CCC2
• Canonical SMILES: O=C(c1ccc2c(n1)c(F)ccc2)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C20H19FN4O/c1-12-14-5-3-7-16(14)24-18(23-12)10-11-22-20(26)17-9-8-13-4-2-6-15(21)19(13)25-17/h2,4,6,8-9H,3,5,7,10-11H2,1H3,(H,22,26)
• InChIKey: QKUFVCNGDGPSGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)quinoline-2-carboxamide
• IUPAC Traditional name: 8-fluoro-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)quinoline-2-carboxamide
• Synonyms: 8-fluoro-N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-2-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.020855
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2107456
• LogD (pH = 7.4): 3.2110798
• Log P: 3.2110841
• Molar Refractivity: 96.3347 cm^3
• Polarizability: 37.328842 Å^3
• Polar Surface Area: 67.77 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: 2.87
• LOG S: -4.21
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 4