(1S,5R)-1,3,3-trimethyl-6-[2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]-6-azabicyclo[3.2.1]octane

• ChemBase ID: 532386
• Molecular Formular: C21H27N5
• Molecular Mass: 349.47258
• Monoisotopic Mass: 349.22664589
• SMILES: c1(N2[C@H]3C[C@@](C2)(CC(C3)(C)C)C)nc(nc2c1CNC2)c1ccncc1
• Canonical SMILES: C[C@]12C[C@H](N(C1)c1nc(nc3c1CNC3)c1ccncc1)CC(C2)(C)C
• InChI: InChI=1S/C21H27N5/c1-20(2)8-15-9-21(3,12-20)13-26(15)19-16-10-23-11-17(16)24-18(25-19)14-4-6-22-7-5-14/h4-7,15,23H,8-13H2,1-3H3/t15-,21-/m1/s1
• InChIKey: XYQTVKKKOKTWKF-QVKFZJNVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-1,3,3-trimethyl-6-[2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]-6-azabicyclo[3.2.1]octane
• IUPAC Traditional name: (1S,5R)-1,3,3-trimethyl-6-[2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]-6-azabicyclo[3.2.1]octane
• Synonyms: 2-pyridin-4-yl-4-[(1S*,5R*)-1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5994147
• LogD (pH = 7.4): 3.28493
• Log P: 3.7263086
• Molar Refractivity: 114.574 cm^3
• Polarizability: 40.50141 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.53
• LOG S: -2.9
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 2