N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase ID: 660658
• Molecular Formular: C12H14N6O3
• Molecular Mass: 290.27796
• Monoisotopic Mass: 290.11273834
• SMILES: n1c(noc1CCNc1c2c(onc2C)ncn1)COC
• Canonical SMILES: COCc1noc(n1)CCNc1ncnc2c1c(C)no2
• InChI: InChI=1S/C12H14N6O3/c1-7-10-11(14-6-15-12(10)21-17-7)13-4-3-9-16-8(5-19-2)18-20-9/h6H,3-5H2,1-2H3,(H,13,14,15)
• InChIKey: RTOOWTVEKNKCNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• Synonyms: N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-3-methylisoxazolo[5,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.282629
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.4365833
• LogD (pH = 7.4): 0.44140527
• Log P: 0.4414671
• Molar Refractivity: 75.8763 cm^3
• Polarizability: 27.122301 Å^3
• Polar Surface Area: 111.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: -0.2
• LOG S: -1.8
• Polar Surface Area: 111.99 Å^2
• Rotatable Bonds: 6