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

• ChemBase ID: 353975
• Molecular Formular: C16H23N3O3S
• Molecular Mass: 337.43712
• Monoisotopic Mass: 337.14601261
• SMILES: S1(=O)(=O)CC(CC(=O)N2Cc3c(nc(nc3)CC(C)C)C2)CC1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)CC1CCS(=O)(=O)C1)C
• InChI: InChI=1S/C16H23N3O3S/c1-11(2)5-15-17-7-13-8-19(9-14(13)18-15)16(20)6-12-3-4-23(21,22)10-12/h7,11-12H,3-6,8-10H2,1-2H3
• InChIKey: NAUDOCRPWIUMNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-oxoethyl}-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-{2-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-oxoethyl}-1λ^6-thiolane-1,1-dione
• Synonyms: 6-[(1,1-dioxidotetrahydro-3-thienyl)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): 0.24688731
• LogD (pH = 7.4): 0.24695416
• Log P: 0.246955
• Molar Refractivity: 87.9718 cm^3
• Polarizability: 34.525787 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: -0.71
• LOG S: -2.36
• Polar Surface Area: 80.23 Å^2
• Rotatable Bonds: 4