3-[2-({3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}amino)ethyl]-1,3-oxazolidin-2-one

• ChemBase ID: 547138
• Molecular Formular: C11H13N5O3
• Molecular Mass: 263.25262
• Monoisotopic Mass: 263.1018393
• SMILES: c12c(onc2C)ncnc1NCCN1C(=O)OCC1
• Canonical SMILES: O=C1OCCN1CCNc1ncnc2c1c(C)no2
• InChI: InChI=1S/C11H13N5O3/c1-7-8-9(13-6-14-10(8)19-15-7)12-2-3-16-4-5-18-11(16)17/h6H,2-5H2,1H3,(H,12,13,14)
• InChIKey: AZUNSYQYJXUUSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-({3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}amino)ethyl]-1,3-oxazolidin-2-one
• IUPAC Traditional name: 3-[2-({3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}amino)ethyl]-1,3-oxazolidin-2-one
• Synonyms: 3-{2-[(3-methylisoxazolo[5,4-d]pyrimidin-4-yl)amino]ethyl}-1,3-oxazolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.929394
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.31228417
• LogD (pH = 7.4): -0.3075293
• Log P: -0.30746832
• Molar Refractivity: 67.4883 cm^3
• Polarizability: 24.795921 Å^3
• Polar Surface Area: 93.38 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: -0.2
• LOG S: -1.77
• Polar Surface Area: 93.38 Å^2
• Rotatable Bonds: 4