2-(3-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-oxopropyl)-2,3-dihydro-1H-isoindol-1-one

• ChemBase ID: 644081
• Molecular Formular: C19H20N4O2
• Molecular Mass: 336.3877
• Monoisotopic Mass: 336.1586259
• SMILES: C1(=O)N(Cc2c1cccc2)CCC(=O)N1Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)CCN1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C19H20N4O2/c1-2-17-20-9-14-11-23(12-16(14)21-17)18(24)7-8-22-10-13-5-3-4-6-15(13)19(22)25/h3-6,9H,2,7-8,10-12H2,1H3
• InChIKey: PHBPYMKMQCIPHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-oxopropyl)-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 2-(3-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-oxopropyl)-3H-isoindol-1-one
• Synonyms: 2-[3-(2-ethyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-3-oxopropyl]isoindolin-1-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.296938
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2468071
• LogD (pH = 7.4): 1.2468857
• Log P: 1.2468867
• Molar Refractivity: 94.4446 cm^3
• Polarizability: 35.372467 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.29
• LOG S: -2.71
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4