5-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-5-oxopentanamide

• ChemBase ID: 509313
• Molecular Formular: C15H22N4O2
• Molecular Mass: 290.36078
• Monoisotopic Mass: 290.17427596
• SMILES: N1(Cc2c(nc(nc2)C(C)(C)C)C1)C(=O)CCCC(=O)N
• Canonical SMILES: NC(=O)CCCC(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C15H22N4O2/c1-15(2,3)14-17-7-10-8-19(9-11(10)18-14)13(21)6-4-5-12(16)20/h7H,4-6,8-9H2,1-3H3,(H2,16,20)
• InChIKey: UPLUBIAQPYPTPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-5-oxopentanamide
• IUPAC Traditional name: 5-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-5-oxopentanamide
• Synonyms: 5-(2-tert-butyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-5-oxopentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.485951
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.91555095
• LogD (pH = 7.4): 0.9155866
• Log P: 0.915587
• Molar Refractivity: 79.2119 cm^3
• Polarizability: 30.423996 Å^3
• Polar Surface Area: 89.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.85
• LOG S: -1.9
• Polar Surface Area: 89.18 Å^2
• Rotatable Bonds: 5