N-(2-methylpropyl)-2-(pyridin-2-yl)quinoline-4-carboxamide

• ChemBase ID: 222387
• Molecular Formular: C19H19N3O
• Molecular Mass: 305.37366
• Monoisotopic Mass: 305.15281224
• SMILES: c1(cc(nc2c1cccc2)c1ncccc1)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1cc(nc2c1cccc2)c1ccccn1)C
• InChI: InChI=1S/C19H19N3O/c1-13(2)12-21-19(23)15-11-18(17-9-5-6-10-20-17)22-16-8-4-3-7-14(15)16/h3-11,13H,12H2,1-2H3,(H,21,23)
• InChIKey: LYBHPJMZPALJHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methylpropyl)-2-(pyridin-2-yl)quinoline-4-carboxamide
• IUPAC Traditional name: N-(2-methylpropyl)-2-(pyridin-2-yl)quinoline-4-carboxamide

Database IDs

• PubChem SID: 164278297
• PubChem CID: 27539116

CALCULATED PROPERTIES

• Acid pKa: 15.157244
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6495652
• LogD (pH = 7.4): 3.6507583
• Log P: 3.6507735
• Molar Refractivity: 89.9339 cm^3
• Polarizability: 37.303474 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds