6-[1-(4-chlorophenyl)cyclobutanecarbonyl]-2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine

• ChemBase ID: 865266
• Molecular Formular: C21H24ClN3O
• Molecular Mass: 369.88776
• Monoisotopic Mass: 369.16079008
• SMILES: N1(C(=O)C2(c3ccc(cc3)Cl)CCC2)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)C1(CCC1)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C21H24ClN3O/c1-14(2)10-19-23-11-15-12-25(13-18(15)24-19)20(26)21(8-3-9-21)16-4-6-17(22)7-5-16/h4-7,11,14H,3,8-10,12-13H2,1-2H3
• InChIKey: LCBMWPZIYBPBHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[1-(4-chlorophenyl)cyclobutanecarbonyl]-2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC Traditional name: 6-[1-(4-chlorophenyl)cyclobutanecarbonyl]-2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine
• Synonyms: 6-{[1-(4-chlorophenyl)cyclobutyl]carbonyl}-2-isobutyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.5402374
• LogD (pH = 7.4): 4.5403037
• Log P: 4.5403047
• Molar Refractivity: 103.3705 cm^3
• Polarizability: 39.915863 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.43
• LOG S: -4.83
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 4