1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-phenylbutan-1-one

• ChemBase ID: 730020
• Molecular Formular: C20H25N3O
• Molecular Mass: 323.432
• Monoisotopic Mass: 323.19976244
• SMILES: N1(C(=O)C(c2ccccc2)CC)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CCC(C(=O)N1Cc2c(C1)cnc(n2)CC(C)C)c1ccccc1
• InChI: InChI=1S/C20H25N3O/c1-4-17(15-8-6-5-7-9-15)20(24)23-12-16-11-21-19(10-14(2)3)22-18(16)13-23/h5-9,11,14,17H,4,10,12-13H2,1-3H3
• InChIKey: RMKQLBDWLVLLCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-phenylbutan-1-one
• IUPAC Traditional name: 1-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-phenylbutan-1-one
• Synonyms: 2-isobutyl-6-(2-phenylbutanoyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8565693
• LogD (pH = 7.4): 3.8566358
• Log P: 3.8566368
• Molar Refractivity: 95.8669 cm^3
• Polarizability: 36.947353 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.88
• LOG S: -4.02
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 5