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

• ChemBase ID: 820745
• Molecular Formular: C17H19FN4O3S
• Molecular Mass: 378.4211632
• Monoisotopic Mass: 378.11618971
• SMILES: N1(C(=O)c2cc(S(=O)(=O)N)ccc2F)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: Fc1ccc(cc1C(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C)S(=O)(=O)N
• InChI: InChI=1S/C17H19FN4O3S/c1-17(2,3)16-20-7-10-8-22(9-14(10)21-16)15(23)12-6-11(26(19,24)25)4-5-13(12)18/h4-7H,8-9H2,1-3H3,(H2,19,24,25)
• InChIKey: RTUNRGRTVGBTFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-4-fluorobenzene-1-sulfonamide
• IUPAC Traditional name: 3-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-4-fluorobenzenesulfonamide
• Synonyms: 3-[(2-tert-butyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]-4-fluorobenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.548767
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0389314
• LogD (pH = 7.4): 2.0361953
• Log P: 2.0390027
• Molar Refractivity: 94.9402 cm^3
• Polarizability: 36.259926 Å^3
• Polar Surface Area: 106.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.82
• LOG S: -2.57
• Polar Surface Area: 106.25 Å^2
• Rotatable Bonds: 3