8-chloro-2-(furan-2-yl)-N-[1-(pyrimidin-4-yl)ethyl]quinoline-4-carboxamide

• ChemBase ID: 821135
• Molecular Formular: C20H15ClN4O2
• Molecular Mass: 378.8117
• Monoisotopic Mass: 378.08835342
• SMILES: n1c2c(c(C(=O)NC(c3ncncc3)C)cc1c1occc1)cccc2Cl
• Canonical SMILES: O=C(c1cc(nc2c1cccc2Cl)c1ccco1)NC(c1ccncn1)C
• InChI: InChI=1S/C20H15ClN4O2/c1-12(16-7-8-22-11-23-16)24-20(26)14-10-17(18-6-3-9-27-18)25-19-13(14)4-2-5-15(19)21/h2-12H,1H3,(H,24,26)
• InChIKey: MTDAQDYVWBFSKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2-(furan-2-yl)-N-[1-(pyrimidin-4-yl)ethyl]quinoline-4-carboxamide
• IUPAC Traditional name: 8-chloro-2-(furan-2-yl)-N-[1-(pyrimidin-4-yl)ethyl]quinoline-4-carboxamide
• Synonyms: 8-chloro-2-(2-furyl)-N-[1-(4-pyrimidinyl)ethyl]-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.937586
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3537605
• LogD (pH = 7.4): 3.3537824
• Log P: 3.3537827
• Molar Refractivity: 101.1629 cm^3
• Polarizability: 40.977005 Å^3
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.21
• LOG S: -3.85
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 4