2-[(oxan-3-yl)amino]pyridine-3-carboxamide

• ChemBase ID: 657458
• Molecular Formular: C11H15N3O2
• Molecular Mass: 221.2557
• Monoisotopic Mass: 221.11642674
• SMILES: c1(c(C(=O)N)cccn1)NC1COCCC1
• Canonical SMILES: NC(=O)c1cccnc1NC1CCCOC1
• InChI: InChI=1S/C11H15N3O2/c12-10(15)9-4-1-5-13-11(9)14-8-3-2-6-16-7-8/h1,4-5,8H,2-3,6-7H2,(H2,12,15)(H,13,14)
• InChIKey: SIBQTYBTEFLCNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(oxan-3-yl)amino]pyridine-3-carboxamide
• IUPAC Traditional name: 2-(oxan-3-ylamino)pyridine-3-carboxamide
• Synonyms: 2-(tetrahydro-2H-pyran-3-ylamino)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.778799
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5494185
• LogD (pH = 7.4): 0.7389404
• Log P: 0.74203837
• Molar Refractivity: 61.7415 cm^3
• Polarizability: 22.60666 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.99
• LOG S: -1.66
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 3