[(6-ethoxypyridin-3-yl)methyl](methyl)[2-(pyridin-4-yl)ethyl]amine

• ChemBase ID: 714949
• Molecular Formular: C16H21N3O
• Molecular Mass: 271.35744
• Monoisotopic Mass: 271.16846231
• SMILES: n1c(ccc(c1)CN(CCc1ccncc1)C)OCC
• Canonical SMILES: CCOc1ccc(cn1)CN(CCc1ccncc1)C
• InChI: InChI=1S/C16H21N3O/c1-3-20-16-5-4-15(12-18-16)13-19(2)11-8-14-6-9-17-10-7-14/h4-7,9-10,12H,3,8,11,13H2,1-2H3
• InChIKey: MHCJKBYBNBUPOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(6-ethoxypyridin-3-yl)methyl](methyl)[2-(pyridin-4-yl)ethyl]amine
• IUPAC Traditional name: [(6-ethoxypyridin-3-yl)methyl](methyl)[2-(pyridin-4-yl)ethyl]amine
• Synonyms: N-[(6-ethoxypyridin-3-yl)methyl]-N-methyl-2-pyridin-4-ylethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.8460855
• LogD (pH = 7.4): 1.0494835
• Log P: 2.2860262
• Molar Refractivity: 81.1798 cm^3
• Polarizability: 31.307343 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.23
• LOG S: -0.78
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 7