2,3-dimethyl-N-[3-(methylsulfamoyl)phenyl]-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

• ChemBase ID: 664547
• Molecular Formular: C16H19N5O4S
• Molecular Mass: 377.41816
• Monoisotopic Mass: 377.11577511
• SMILES: c12c(=O)n(c(nc1CN(C(=O)Nc1cc(S(=O)(=O)NC)ccc1)C2)C)C
• Canonical SMILES: CNS(=O)(=O)c1cccc(c1)NC(=O)N1Cc2c(C1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C16H19N5O4S/c1-10-18-14-9-21(8-13(14)15(22)20(10)3)16(23)19-11-5-4-6-12(7-11)26(24,25)17-2/h4-7,17H,8-9H2,1-3H3,(H,19,23)
• InChIKey: YVFYTWMBQIWQAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl-N-[3-(methylsulfamoyl)phenyl]-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: 2,3-dimethyl-N-[3-(methylsulfamoyl)phenyl]-4-oxo-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
• Synonyms: 2,3-dimethyl-N-{3-[(methylamino)sulfonyl]phenyl}-4-oxo-3,4,5,7-tetrahydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.0322275
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8238539
• LogD (pH = 7.4): -0.8247384
• Log P: -0.82384205
• Molar Refractivity: 97.6641 cm^3
• Polarizability: 36.69635 Å^3
• Polar Surface Area: 111.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.56
• LOG S: -2.78
• Polar Surface Area: 113.4 Å^2
• Rotatable Bonds: 2