1-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-one

• ChemBase ID: 491751
• Molecular Formular: C18H18N6O2
• Molecular Mass: 350.37452
• Monoisotopic Mass: 350.14912385
• SMILES: n1c(noc1CCC(=O)N1Cc2c(nc(nc2)CC)C1)c1cnccc1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)CCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C18H18N6O2/c1-2-15-20-9-13-10-24(11-14(13)21-15)17(25)6-5-16-22-18(23-26-16)12-4-3-7-19-8-12/h3-4,7-9H,2,5-6,10-11H2,1H3
• InChIKey: WKJAGHJHKMJOEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
• IUPAC Traditional name: 1-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
• Synonyms: 2-ethyl-6-[3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propanoyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.4698223
• LogD (pH = 7.4): 1.4756135
• Log P: 1.475688
• Molar Refractivity: 105.4385 cm^3
• Polarizability: 35.941303 Å^3
• Polar Surface Area: 97.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.68
• LOG S: -2.34
• Polar Surface Area: 97.9 Å^2
• Rotatable Bonds: 5