(2S)-2-phenyl-2-{[2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino}ethan-1-ol

• ChemBase ID: 361550
• Molecular Formular: C19H19N5O
• Molecular Mass: 333.38706
• Monoisotopic Mass: 333.15896025
• SMILES: c1(nc(nc2c1CNC2)c1ccncc1)N[C@@H](c1ccccc1)CO
• Canonical SMILES: OC[C@H](c1ccccc1)Nc1nc(nc2c1CNC2)c1ccncc1
• InChI: InChI=1S/C19H19N5O/c25-12-17(13-4-2-1-3-5-13)23-19-15-10-21-11-16(15)22-18(24-19)14-6-8-20-9-7-14/h1-9,17,21,25H,10-12H2,(H,22,23,24)/t17-/m1/s1
• InChIKey: IFKBWLJPCVIROC-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-phenyl-2-{[2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino}ethan-1-ol
• IUPAC Traditional name: (2S)-2-phenyl-2-{[2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino}ethanol
• Synonyms: (2S)-2-phenyl-2-{[2-(4-pyridinyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.956858
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.24972844
• LogD (pH = 7.4): 1.437527
• Log P: 1.8826127
• Molar Refractivity: 108.3393 cm^3
• Polarizability: 37.4275 Å^3
• Polar Surface Area: 82.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.05
• LOG S: -0.58
• Polar Surface Area: 82.96 Å^2
• Rotatable Bonds: 5