1-{2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-4-(4-fluorophenyl)butane-1,4-dione

• ChemBase ID: 783401
• Molecular Formular: C18H18FN3O3
• Molecular Mass: 343.3522232
• Monoisotopic Mass: 343.13321967
• SMILES: c12c(=O)n(c(nc1CN(C2)C(=O)CCC(=O)c1ccc(cc1)F)C)C
• Canonical SMILES: Fc1ccc(cc1)C(=O)CCC(=O)N1Cc2c(C1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C18H18FN3O3/c1-11-20-15-10-22(9-14(15)18(25)21(11)2)17(24)8-7-16(23)12-3-5-13(19)6-4-12/h3-6H,7-10H2,1-2H3
• InChIKey: OUBKZAIFALUGBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-4-(4-fluorophenyl)butane-1,4-dione
• IUPAC Traditional name: 1-{2,3-dimethyl-4-oxo-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-4-(4-fluorophenyl)butane-1,4-dione
• Synonyms: 6-[4-(4-fluorophenyl)-4-oxobutanoyl]-2,3-dimethyl-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.980244
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.16055441
• LogD (pH = 7.4): 0.16055582
• Log P: 0.16055585
• Molar Refractivity: 90.4045 cm^3
• Polarizability: 33.66056 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 72.27 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 1.48
• LOG S: -2.97