2-methyl-N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase ID: 683883
• Molecular Formular: C13H14N6O3
• Molecular Mass: 302.28866
• Monoisotopic Mass: 302.11273834
• SMILES: c12nc(oc1ncnc2NCc1nc(on1)C1OCCC1)C
• Canonical SMILES: Cc1oc2c(n1)c(ncn2)NCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C13H14N6O3/c1-7-17-10-11(15-6-16-13(10)21-7)14-5-9-18-12(22-19-9)8-3-2-4-20-8/h6,8H,2-5H2,1H3,(H,14,15,16)
• InChIKey: UKKGSUUJFTXZAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC Traditional name: 2-methyl-N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• Synonyms: 2-methyl-N-{[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]methyl}[1,3]oxazolo[5,4-d]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.742091
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.73154974
• LogD (pH = 7.4): 0.73179084
• Log P: 0.7317941
• Molar Refractivity: 77.2078 cm^3
• Polarizability: 28.3079 Å^3
• Polar Surface Area: 111.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: -0.93
• LOG S: -1.89
• Polar Surface Area: 111.99 Å^2
• Rotatable Bonds: 4