2,6-dichloro-N-(quinolin-5-yl)pyridine-4-carboxamide

• ChemBase ID: 84517
• Molecular Formular: C15H9Cl2N3O
• Molecular Mass: 318.15746
• Monoisotopic Mass: 317.01226728
• SMILES: n1c(cc(cc1Cl)C(=O)Nc1cccc2ncccc12)Cl
• Canonical SMILES: Clc1nc(Cl)cc(c1)C(=O)Nc1cccc2c1cccn2
• InChI: InChI=1S/C15H9Cl2N3O/c16-13-7-9(8-14(17)20-13)15(21)19-12-5-1-4-11-10(12)3-2-6-18-11/h1-8H,(H,19,21)
• InChIKey: DHQCRFPRYLCAPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-N-(quinolin-5-yl)pyridine-4-carboxamide
• IUPAC Traditional name: 2,6-dichloro-N-(quinolin-5-yl)pyridine-4-carboxamide
• Synonyms: N4-(5-quinolyl)-2,6-dichloroisonicotinamide

Database IDs

• MDL Number: MFCD00207400
• PubChem SID: 162071633
• PubChem CID: 2782162

CALCULATED PROPERTIES

• Acid pKa: 10.538861
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.630833
• LogD (pH = 7.4): 3.652884
• Log P: 3.6535566
• Molar Refractivity: 85.0881 cm^3
• Polarizability: 32.52269 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true