6-[(furan-3-ylmethyl)amino]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide

• ChemBase ID: 705826
• Molecular Formular: C19H20N4O2
• Molecular Mass: 336.3877
• Monoisotopic Mass: 336.1586259
• SMILES: c1(C(=O)NCCCc2ncccc2)cnc(NCc2cocc2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NCc1cocc1)NCCCc1ccccn1
• InChI: InChI=1S/C19H20N4O2/c24-19(21-10-3-5-17-4-1-2-9-20-17)16-6-7-18(23-13-16)22-12-15-8-11-25-14-15/h1-2,4,6-9,11,13-14H,3,5,10,12H2,(H,21,24)(H,22,23)
• InChIKey: NCSVJIIQKDOJNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(furan-3-ylmethyl)amino]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-[(furan-3-ylmethyl)amino]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• Synonyms: 6-[(3-furylmethyl)amino]-N-(3-pyridin-2-ylpropyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.634125
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7085494
• LogD (pH = 7.4): 1.8734055
• Log P: 1.8757906
• Molar Refractivity: 96.8974 cm^3
• Polarizability: 35.921722 Å^3
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.6
• LOG S: -2.57
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 8