1-ethyl-4-{[2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino}pyrrolidin-2-one

• ChemBase ID: 347710
• Molecular Formular: C17H20N6O
• Molecular Mass: 324.3803
• Monoisotopic Mass: 324.16985929
• SMILES: c1(nc(nc2c1CNC2)c1ccncc1)NC1CC(=O)N(C1)CC
• Canonical SMILES: CCN1CC(CC1=O)Nc1nc(nc2c1CNC2)c1ccncc1
• InChI: InChI=1S/C17H20N6O/c1-2-23-10-12(7-15(23)24)20-17-13-8-19-9-14(13)21-16(22-17)11-3-5-18-6-4-11/h3-6,12,19H,2,7-10H2,1H3,(H,20,21,22)
• InChIKey: VUPZCFZSIUVJRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-{[2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino}pyrrolidin-2-one
• IUPAC Traditional name: 1-ethyl-4-{[2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino}pyrrolidin-2-one
• Synonyms: 1-ethyl-4-{[2-(4-pyridinyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.487295
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.7147667
• LogD (pH = 7.4): -0.026984466
• Log P: 0.41919595
• Molar Refractivity: 102.6136 cm^3
• Polarizability: 35.057404 Å^3
• Polar Surface Area: 83.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.37
• LOG S: -1.71
• Polar Surface Area: 83.04 Å^2
• Rotatable Bonds: 4