2-phenyl-6-(2,4,5-trimethylbenzoyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine

• ChemBase ID: 422687
• Molecular Formular: C22H21N3O
• Molecular Mass: 343.42164
• Monoisotopic Mass: 343.16846231
• SMILES: N1(C(=O)c2cc(c(cc2C)C)C)Cc2c(nc(nc2)c2ccccc2)C1
• Canonical SMILES: Cc1cc(C)c(cc1C(=O)N1Cc2c(C1)nc(nc2)c1ccccc1)C
• InChI: InChI=1S/C22H21N3O/c1-14-9-16(3)19(10-15(14)2)22(26)25-12-18-11-23-21(24-20(18)13-25)17-7-5-4-6-8-17/h4-11H,12-13H2,1-3H3
• InChIKey: CWXREIKBXVWYRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-6-(2,4,5-trimethylbenzoyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC Traditional name: 2-phenyl-6-(2,4,5-trimethylbenzoyl)-5H,7H-pyrrolo[3,4-d]pyrimidine
• Synonyms: 2-phenyl-6-(2,4,5-trimethylbenzoyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.7888513
• LogD (pH = 7.4): 4.7888684
• Log P: 4.7888684
• Molar Refractivity: 114.7738 cm^3
• Polarizability: 39.502 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.3
• LOG S: -4.52
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 2