8-fluoro-N-[2-(4-phenylpyrimidin-2-yl)ethyl]quinoline-2-carboxamide

• ChemBase ID: 520278
• Molecular Formular: C22H17FN4O
• Molecular Mass: 372.3949832
• Monoisotopic Mass: 372.1386394
• SMILES: n1c2c(F)cccc2ccc1C(=O)NCCc1nc(c2ccccc2)ccn1
• Canonical SMILES: O=C(c1ccc2c(n1)c(F)ccc2)NCCc1nccc(n1)c1ccccc1
• InChI: InChI=1S/C22H17FN4O/c23-17-8-4-7-16-9-10-19(27-21(16)17)22(28)25-14-12-20-24-13-11-18(26-20)15-5-2-1-3-6-15/h1-11,13H,12,14H2,(H,25,28)
• InChIKey: CBCDBJVCITYYKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-N-[2-(4-phenylpyrimidin-2-yl)ethyl]quinoline-2-carboxamide
• IUPAC Traditional name: 8-fluoro-N-[2-(4-phenylpyrimidin-2-yl)ethyl]quinoline-2-carboxamide
• Synonyms: 8-fluoro-N-[2-(4-phenyl-2-pyrimidinyl)ethyl]-2-quinolinecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 3.19
• LOG S: -4.64
• Polar Surface Area: 67.77 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.020855
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.175304
• LogD (pH = 7.4): 4.1753526
• Log P: 4.1753535
• Molar Refractivity: 104.05 cm^3
• Polarizability: 41.889633 Å^3
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 5