4-{2-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-oxoethyl}-1λ6-thiane-1,1-dione

• ChemBase ID: 598449
• Molecular Formular: C17H25N3O3S
• Molecular Mass: 351.4637
• Monoisotopic Mass: 351.16166268
• SMILES: S1(=O)(=O)CCC(CC(=O)N2Cc3c(nc(nc3)CC(C)C)C2)CC1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)CC1CCS(=O)(=O)CC1)C
• InChI: InChI=1S/C17H25N3O3S/c1-12(2)7-16-18-9-14-10-20(11-15(14)19-16)17(21)8-13-3-5-24(22,23)6-4-13/h9,12-13H,3-8,10-11H2,1-2H3
• InChIKey: FJQMVDVGGQBVDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-oxoethyl}-1λ^6-thiane-1,1-dione
• IUPAC Traditional name: 4-{2-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-oxoethyl}-1λ^6-thiane-1,1-dione
• Synonyms: 6-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)acetyl]-2-isobutyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.5941566
• LogD (pH = 7.4): 0.59422356
• Log P: 0.5942244
• Molar Refractivity: 92.6498 cm^3
• Polarizability: 36.358967 Å^3
• Polar Surface Area: 80.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.31
• LOG S: -2.81
• Polar Surface Area: 80.23 Å^2
• Rotatable Bonds: 4