4-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1λ6-thiane-1,1-dione

• ChemBase ID: 315826
• Molecular Formular: C16H23N3O3S
• Molecular Mass: 337.43712
• Monoisotopic Mass: 337.14601261
• SMILES: N1(C(=O)C2CCS(=O)(=O)CC2)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: O=C(N1Cc2c(C1)cnc(n2)C(C)(C)C)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C16H23N3O3S/c1-16(2,3)15-17-8-12-9-19(10-13(12)18-15)14(20)11-4-6-23(21,22)7-5-11/h8,11H,4-7,9-10H2,1-3H3
• InChIKey: YHTDRKAHLHFRLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.8010854
• LogD (pH = 7.4): 0.8011212
• Log P: 0.80112165
• Molar Refractivity: 88.0006 cm^3
• Polarizability: 34.52514 Å^3
• Polar Surface Area: 80.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.7
• LOG S: -2.37
• Polar Surface Area: 80.23 Å^2
• Rotatable Bonds: 2