6-[6-(dimethylamino)pyridin-3-yl]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide

• ChemBase ID: 513779
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: c1(C(=O)NCCCc2ncccc2)cnc(c2cnc(N(C)C)cc2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)c1ccc(nc1)N(C)C)NCCCc1ccccn1
• InChI: InChI=1S/C21H23N5O/c1-26(2)20-11-9-16(14-25-20)19-10-8-17(15-24-19)21(27)23-13-5-7-18-6-3-4-12-22-18/h3-4,6,8-12,14-15H,5,7,13H2,1-2H3,(H,23,27)
• InChIKey: RSMBCONLGWFMHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[6-(dimethylamino)pyridin-3-yl]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-[6-(dimethylamino)pyridin-3-yl]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• Synonyms: 6'-(dimethylamino)-N-(3-pyridin-2-ylpropyl)-2,3'-bipyridine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.947239
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.079028
• LogD (pH = 7.4): 2.4545438
• Log P: 2.461741
• Molar Refractivity: 106.6135 cm^3
• Polarizability: 41.37044 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.32
• LOG S: -2.52
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 7