N-(3-oxo-3-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}propyl)methanesulfonamide

• ChemBase ID: 446701
• Molecular Formular: C16H18N4O3S
• Molecular Mass: 346.40412
• Monoisotopic Mass: 346.10996146
• SMILES: N1(C(=O)CCNS(=O)(=O)C)Cc2c(nc(nc2)c2ccccc2)C1
• Canonical SMILES: O=C(N1Cc2c(C1)nc(nc2)c1ccccc1)CCNS(=O)(=O)C
• InChI: InChI=1S/C16H18N4O3S/c1-24(22,23)18-8-7-15(21)20-10-13-9-17-16(19-14(13)11-20)12-5-3-2-4-6-12/h2-6,9,18H,7-8,10-11H2,1H3
• InChIKey: CHYPWEKSVDQRPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-oxo-3-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}propyl)methanesulfonamide
• IUPAC Traditional name: N-(3-oxo-3-{2-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}propyl)methanesulfonamide
• Synonyms: N-[3-oxo-3-(2-phenyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)propyl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.217836
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.34718922
• LogD (pH = 7.4): 0.3471469
• Log P: 0.3472075
• Molar Refractivity: 100.0836 cm^3
• Polarizability: 35.66906 Å^3
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.35
• LOG S: -3.33
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 4