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

• ChemBase ID: 505936
• Molecular Formular: C16H20N4O
• Molecular Mass: 284.3562
• Monoisotopic Mass: 284.16371128
• SMILES: c1(C(=O)NCCCc2ncccc2)cnc(N(C)C)cc1
• Canonical SMILES: O=C(c1ccc(nc1)N(C)C)NCCCc1ccccn1
• InChI: InChI=1S/C16H20N4O/c1-20(2)15-9-8-13(12-19-15)16(21)18-11-5-7-14-6-3-4-10-17-14/h3-4,6,8-10,12H,5,7,11H2,1-2H3,(H,18,21)
• InChIKey: LOFJTZRKJZTQCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(dimethylamino)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-(dimethylamino)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• Synonyms: 6-(dimethylamino)-N-[3-(2-pyridinyl)propyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.627941
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4958394
• LogD (pH = 7.4): 1.6442294
• Log P: 1.6463376
• Molar Refractivity: 84.0062 cm^3
• Polarizability: 31.302635 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.8
• LOG S: -4.7
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5