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

• ChemBase ID: 604396
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: c1(c2ncc(C(=O)NCCCc3ncccc3)cc2)c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1c1ccc(cn1)C(=O)NCCCc1ccccn1)OC
• InChI: InChI=1S/C22H23N3O3/c1-27-19-9-5-10-20(28-2)21(19)18-12-11-16(15-25-18)22(26)24-14-6-8-17-7-3-4-13-23-17/h3-5,7,9-13,15H,6,8,14H2,1-2H3,(H,24,26)
• InChIKey: IIUOVBQRRIRQFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.79142
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6141443
• LogD (pH = 7.4): 2.6609364
• Log P: 2.6615694
• Molar Refractivity: 106.9547 cm^3
• Polarizability: 42.48013 Å^3
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.14
• LOG S: -2.48
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 8