N-(oxan-4-yl)-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase ID: 547581
• Molecular Formular: C15H16N4O2
• Molecular Mass: 284.31314
• Monoisotopic Mass: 284.12732577
• SMILES: C(=O)(c1cnc(nc1)c1ccncc1)NC1CCOCC1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)NC1CCOCC1
• InChI: InChI=1S/C15H16N4O2/c20-15(19-13-3-7-21-8-4-13)12-9-17-14(18-10-12)11-1-5-16-6-2-11/h1-2,5-6,9-10,13H,3-4,7-8H2,(H,19,20)
• InChIKey: AXYWQYBOFXJAKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxan-4-yl)-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-(oxan-4-yl)-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• Synonyms: 2-(4-pyridinyl)-N-(tetrahydro-2H-pyran-4-yl)-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.089830905
• LogD (pH = 7.4): 0.09175931
• Log P: 0.09178453
• Molar Refractivity: 88.4271 cm^3
• Polarizability: 29.935064 Å^3
• Polar Surface Area: 77.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.248874

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.14
• LOG S: -2.46
• Polar Surface Area: 77.0 Å^2
• Rotatable Bonds: 3