(1R,5S,6S)-6-({2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}methyl)-3-azabicyclo[3.1.0]hexane

• ChemBase ID: 330956
• Molecular Formular: C18H20N4
• Molecular Mass: 292.3782
• Monoisotopic Mass: 292.16879666
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)CN1Cc2c(nc(nc2)c2ccccc2)C1
• Canonical SMILES: N1C[C@@H]2[C@H](C1)[C@H]2CN1Cc2c(C1)nc(nc2)c1ccccc1
• InChI: InChI=1S/C18H20N4/c1-2-4-12(5-3-1)18-20-6-13-9-22(11-17(13)21-18)10-16-14-7-19-8-15(14)16/h1-6,14-16,19H,7-11H2/t14-,15+,16+
• InChIKey: UFTPZNNDZTWKMN-ZSHCYNCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6S)-6-({2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}methyl)-3-azabicyclo[3.1.0]hexane
• IUPAC Traditional name: (1R,5S,6S)-6-({2-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}methyl)-3-azabicyclo[3.1.0]hexane
• Synonyms: 6-[(1R*,5S*,6r*)-3-azabicyclo[3.1.0]hex-6-ylmethyl]-2-phenyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.2133732
• LogD (pH = 7.4): -1.6386372
• Log P: 1.7521218
• Molar Refractivity: 97.6219 cm^3
• Polarizability: 34.441257 Å^3
• Polar Surface Area: 41.05 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: 1.34
• LOG S: -1.47
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 3