N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase ID: 769274
• Molecular Formular: C12H14N6O3
• Molecular Mass: 290.27796
• Monoisotopic Mass: 290.11273834
• SMILES: n1c(nn2c1nccc2)C(=O)NCCN1C(=O)OCCC1
• Canonical SMILES: O=C1OCCCN1CCNC(=O)c1nn2c(n1)nccc2
• InChI: InChI=1S/C12H14N6O3/c19-10(9-15-11-14-3-1-6-18(11)16-9)13-4-7-17-5-2-8-21-12(17)20/h1,3,6H,2,4-5,7-8H2,(H,13,19)
• InChIKey: SUMYYUYGDKVESG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC Traditional name: N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• Synonyms: N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl][1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.766988
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.07754248
• LogD (pH = 7.4): -0.07754415
• Log P: -0.07754245
• Molar Refractivity: 84.0512 cm^3
• Polarizability: 26.769262 Å^3
• Polar Surface Area: 101.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.9
• LOG S: -1.86
• Polar Surface Area: 101.72 Å^2
• Rotatable Bonds: 4