N-{2-[(3-methylpyridin-4-yl)amino]ethyl}oxolane-3-carboxamide

• ChemBase ID: 643057
• Molecular Formular: C13H19N3O2
• Molecular Mass: 249.30886
• Monoisotopic Mass: 249.14772686
• SMILES: C(=O)(C1COCC1)NCCNc1c(cncc1)C
• Canonical SMILES: O=C(C1CCOC1)NCCNc1ccncc1C
• InChI: InChI=1S/C13H19N3O2/c1-10-8-14-4-2-12(10)15-5-6-16-13(17)11-3-7-18-9-11/h2,4,8,11H,3,5-7,9H2,1H3,(H,14,15)(H,16,17)
• InChIKey: SINGLWRLLNHKOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(3-methylpyridin-4-yl)amino]ethyl}oxolane-3-carboxamide
• IUPAC Traditional name: N-{2-[(3-methylpyridin-4-yl)amino]ethyl}oxolane-3-carboxamide
• Synonyms: N-{2-[(3-methylpyridin-4-yl)amino]ethyl}tetrahydrofuran-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.469847
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0886029
• LogD (pH = 7.4): -1.0362253
• Log P: -0.10401971
• Molar Refractivity: 70.5254 cm^3
• Polarizability: 26.406721 Å^3
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.05
• LOG S: -2.37
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 5