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

• ChemBase ID: 422529
• Molecular Formular: C15H20N6O2S
• Molecular Mass: 348.4233
• Monoisotopic Mass: 348.13684491
• SMILES: S(=O)(=O)(N(CCNc1nc(nc2c1CNC2)c1ccncc1)C)C
• Canonical SMILES: CN(S(=O)(=O)C)CCNc1nc(nc2c1CNC2)c1ccncc1
• InChI: InChI=1S/C15H20N6O2S/c1-21(24(2,22)23)8-7-18-15-12-9-17-10-13(12)19-14(20-15)11-3-5-16-6-4-11/h3-6,17H,7-10H2,1-2H3,(H,18,19,20)
• InChIKey: RGSJXNFFOKTIDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.800514
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.4045632
• LogD (pH = 7.4): -0.7163425
• Log P: -0.26929408
• Molar Refractivity: 103.6555 cm^3
• Polarizability: 36.223625 Å^3
• Polar Surface Area: 100.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.17
• LOG S: -1.04
• Polar Surface Area: 100.11 Å^2
• Rotatable Bonds: 5