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

• ChemBase ID: 686031
• Molecular Formular: C14H22N4O3S
• Molecular Mass: 326.41448
• Monoisotopic Mass: 326.14126158
• SMILES: N1(C(=O)CCNS(=O)(=O)C)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)CCNS(=O)(=O)C)C
• InChI: InChI=1S/C14H22N4O3S/c1-10(2)6-13-15-7-11-8-18(9-12(11)17-13)14(19)4-5-16-22(3,20)21/h7,10,16H,4-6,8-9H2,1-3H3
• InChIKey: JJYBMJQHJNNACD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-oxopropyl}methanesulfonamide
• IUPAC Traditional name: N-{3-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-oxopropyl}methanesulfonamide
• Synonyms: N-[3-(2-isobutyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-3-oxopropyl]methanesulfonamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.217836
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.11906071
• LogD (pH = 7.4): -0.11905343
• Log P: -0.11899221
• Molar Refractivity: 83.0734 cm^3
• Polarizability: 32.73316 Å^3
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.6
• LOG S: -2.38
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 5