8-chloro-N-{2-[(pyridin-3-yl)amino]ethyl}quinoline-2-carboxamide

• ChemBase ID: 746935
• Molecular Formular: C17H15ClN4O
• Molecular Mass: 326.7802
• Monoisotopic Mass: 326.0934388
• SMILES: n1c2c(Cl)cccc2ccc1C(=O)NCCNc1cnccc1
• Canonical SMILES: O=C(c1ccc2c(n1)c(Cl)ccc2)NCCNc1cccnc1
• InChI: InChI=1S/C17H15ClN4O/c18-14-5-1-3-12-6-7-15(22-16(12)14)17(23)21-10-9-20-13-4-2-8-19-11-13/h1-8,11,20H,9-10H2,(H,21,23)
• InChIKey: VVOAUWUBWCIRPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-N-{2-[(pyridin-3-yl)amino]ethyl}quinoline-2-carboxamide
• IUPAC Traditional name: 8-chloro-N-[2-(pyridin-3-ylamino)ethyl]quinoline-2-carboxamide
• Synonyms: 8-chloro-N-[2-(pyridin-3-ylamino)ethyl]quinoline-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.951673
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9754794
• LogD (pH = 7.4): 2.246557
• Log P: 2.2519383
• Molar Refractivity: 90.5131 cm^3
• Polarizability: 35.18663 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.8
• LOG S: -2.27
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 5