2-(3-methyl-1,2-oxazol-5-yl)-1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]ethan-1-one

• ChemBase ID: 727030
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: N1(C(=O)Cc2onc(c2)C)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)Cc1onc(c1)C)C
• InChI: InChI=1S/C16H20N4O2/c1-10(2)4-15-17-7-12-8-20(9-14(12)18-15)16(21)6-13-5-11(3)19-22-13/h5,7,10H,4,6,8-9H2,1-3H3
• InChIKey: LBEDCWRJRQLPFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methyl-1,2-oxazol-5-yl)-1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]ethan-1-one
• IUPAC Traditional name: 2-(3-methyl-1,2-oxazol-5-yl)-1-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]ethanone
• Synonyms: 2-isobutyl-6-[(3-methylisoxazol-5-yl)acetyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.439226
• LogD (pH = 7.4): 1.4392976
• Log P: 1.4392985
• Molar Refractivity: 82.6024 cm^3
• Polarizability: 31.033203 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.33
• LOG S: -2.98
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 4