N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-methoxyacetamide

• ChemBase ID: 512240
• Molecular Formular: C13H21N3O2
• Molecular Mass: 251.32474
• Monoisotopic Mass: 251.16337693
• SMILES: c1(c(CNC(=O)COC)cccn1)N(CC)CC
• Canonical SMILES: COCC(=O)NCc1cccnc1N(CC)CC
• InChI: InChI=1S/C13H21N3O2/c1-4-16(5-2)13-11(7-6-8-14-13)9-15-12(17)10-18-3/h6-8H,4-5,9-10H2,1-3H3,(H,15,17)
• InChIKey: WAOYMSVFOMGSFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-methoxyacetamide
• IUPAC Traditional name: N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-methoxyacetamide
• Synonyms: N-{[2-(diethylamino)-3-pyridinyl]methyl}-2-methoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.175119
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2403326
• LogD (pH = 7.4): 0.91746557
• Log P: 0.9421842
• Molar Refractivity: 72.511 cm^3
• Polarizability: 27.203476 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.12
• LOG S: -1.5
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 3