ethyl 2-[(oxan-4-yl)amino]pyridine-3-carboxylate

• ChemBase ID: 511137
• Molecular Formular: C13H18N2O3
• Molecular Mass: 250.29362
• Monoisotopic Mass: 250.13174245
• SMILES: c1(c(C(=O)OCC)cccn1)NC1CCOCC1
• Canonical SMILES: CCOC(=O)c1cccnc1NC1CCOCC1
• InChI: InChI=1S/C13H18N2O3/c1-2-18-13(16)11-4-3-7-14-12(11)15-10-5-8-17-9-6-10/h3-4,7,10H,2,5-6,8-9H2,1H3,(H,14,15)
• InChIKey: FTGBUXGDHUHELK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(oxan-4-yl)amino]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 2-(oxan-4-ylamino)pyridine-3-carboxylate
• Synonyms: ethyl 2-(tetrahydro-2H-pyran-4-ylamino)nicotinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.017836
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6914768
• LogD (pH = 7.4): 1.7928094
• Log P: 1.79428
• Molar Refractivity: 69.6578 cm^3
• Polarizability: 26.028715 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.99
• LOG S: -2.72
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 5