N-[2-({2-cyclopentyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl}amino)ethyl]-N-methylmethanesulfonamide

• ChemBase ID: 400145
• Molecular Formular: C15H25N5O2S
• Molecular Mass: 339.4563
• Monoisotopic Mass: 339.17289607
• SMILES: S(=O)(=O)(N(CCNc1nc(nc2c1CNC2)C1CCCC1)C)C
• Canonical SMILES: CN(S(=O)(=O)C)CCNc1nc(nc2c1CNC2)C1CCCC1
• InChI: InChI=1S/C15H25N5O2S/c1-20(23(2,21)22)8-7-17-15-12-9-16-10-13(12)18-14(19-15)11-5-3-4-6-11/h11,16H,3-10H2,1-2H3,(H,17,18,19)
• InChIKey: CYWJBLAIWGPMRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-({2-cyclopentyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl}amino)ethyl]-N-methylmethanesulfonamide
• IUPAC Traditional name: N-[2-({2-cyclopentyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl}amino)ethyl]-N-methylmethanesulfonamide
• Synonyms: N-{2-[(2-cyclopentyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)amino]ethyl}-N-methylmethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.01518
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.2226741
• LogD (pH = 7.4): 0.3717355
• Log P: 0.67680895
• Molar Refractivity: 91.6269 cm^3
• Polarizability: 35.261627 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.72
• LOG S: -1.28
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 5