2-(pyridin-4-yl)-N-[1-(1,3-thiazol-2-yl)ethyl]quinoline-4-carboxamide

• ChemBase ID: 585923
• Molecular Formular: C20H16N4OS
• Molecular Mass: 360.43224
• Monoisotopic Mass: 360.10448215
• SMILES: C(=O)(c1cc(nc2c1cccc2)c1ccncc1)NC(c1nccs1)C
• Canonical SMILES: O=C(c1cc(nc2c1cccc2)c1ccncc1)NC(c1nccs1)C
• InChI: InChI=1S/C20H16N4OS/c1-13(20-22-10-11-26-20)23-19(25)16-12-18(14-6-8-21-9-7-14)24-17-5-3-2-4-15(16)17/h2-13H,1H3,(H,23,25)
• InChIKey: GXFULGZCVYUKNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-4-yl)-N-[1-(1,3-thiazol-2-yl)ethyl]quinoline-4-carboxamide
• IUPAC Traditional name: 2-(pyridin-4-yl)-N-[1-(1,3-thiazol-2-yl)ethyl]quinoline-4-carboxamide
• Synonyms: 2-(4-pyridinyl)-N-[1-(1,3-thiazol-2-yl)ethyl]-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.02888
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0270884
• LogD (pH = 7.4): 3.0455747
• Log P: 3.0458167
• Molar Refractivity: 100.2036 cm^3
• Polarizability: 40.90443 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: 2.76
• LOG S: -4.18
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 4