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

• ChemBase ID: 735374
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: N1(C(=O)CC2NC(=O)c3c2cccc3)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: O=C(N1Cc2c(C1)cnc(n2)C(C)(C)C)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C20H22N4O2/c1-20(2,3)19-21-9-12-10-24(11-16(12)23-19)17(25)8-15-13-6-4-5-7-14(13)18(26)22-15/h4-7,9,15H,8,10-11H2,1-3H3,(H,22,26)
• InChIKey: DKRUKJQZPQDEQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.238894
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.19855
• LogD (pH = 7.4): 2.1985855
• Log P: 2.198586
• Molar Refractivity: 98.2936 cm^3
• Polarizability: 37.209187 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.2
• LOG S: -3.24
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 3