2-tert-butyl-6-[3-(propan-2-yloxy)benzoyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidine

• ChemBase ID: 343439
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: N1(C(=O)c2cc(OC(C)C)ccc2)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C)C
• InChI: InChI=1S/C20H25N3O2/c1-13(2)25-16-8-6-7-14(9-16)18(24)23-11-15-10-21-19(20(3,4)5)22-17(15)12-23/h6-10,13H,11-12H2,1-5H3
• InChIKey: LUUPUURBAZEQQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-6-[3-(propan-2-yloxy)benzoyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC Traditional name: 2-tert-butyl-6-(3-isopropoxybenzoyl)-5H,7H-pyrrolo[3,4-d]pyrimidine
• Synonyms: 2-tert-butyl-6-(3-isopropoxybenzoyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7858124
• LogD (pH = 7.4): 3.785848
• Log P: 3.7858484
• Molar Refractivity: 98.1965 cm^3
• Polarizability: 37.399487 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.23
• LOG S: -3.58
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 4