2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-1-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}ethan-1-one

• ChemBase ID: 336714
• Molecular Formular: C17H21N3O
• Molecular Mass: 283.36814
• Monoisotopic Mass: 283.16846231
• SMILES: N1(C(=O)C[C@H]2[C@H]3C=C[C@@H](C2)C3)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)C[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C17H21N3O/c1-2-16-18-8-14-9-20(10-15(14)19-16)17(21)7-13-6-11-3-4-12(13)5-11/h3-4,8,11-13H,2,5-7,9-10H2,1H3/t11-,12+,13+/m1/s1
• InChIKey: RHOSKNQTSQMFLM-AGIUHOORSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-1-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}ethan-1-one
• IUPAC Traditional name: 2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-1-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}ethanone
• Synonyms: 6-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-ylacetyl]-2-ethyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9595414
• LogD (pH = 7.4): 1.9596205
• Log P: 1.9596215
• Molar Refractivity: 82.4078 cm^3
• Polarizability: 31.174726 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.44
• LOG S: -2.5
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 3