1-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}ethan-1-one

• ChemBase ID: 499887
• Molecular Formular: C12H17N3O
• Molecular Mass: 219.28288
• Monoisotopic Mass: 219.13716218
• SMILES: N1(Cc2c(nc(nc2)C(C)(C)C)C1)C(=O)C
• Canonical SMILES: CC(=O)N1Cc2c(C1)nc(nc2)C(C)(C)C
• InChI: InChI=1S/C12H17N3O/c1-8(16)15-6-9-5-13-11(12(2,3)4)14-10(9)7-15/h5H,6-7H2,1-4H3
• InChIKey: PCJKJJRPJAKFOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}ethan-1-one
• IUPAC Traditional name: 1-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}ethanone
• Synonyms: 6-acetyl-2-tert-butyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4919883
• LogD (pH = 7.4): 1.492024
• Log P: 1.4920244
• Molar Refractivity: 61.8954 cm^3
• Polarizability: 23.66897 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.08
• LOG S: -2.18
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 1