4-benzyl-1-[2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidin-4-ol

• ChemBase ID: 643204
• Molecular Formular: C23H25N5O
• Molecular Mass: 387.4775
• Monoisotopic Mass: 387.20591045
• SMILES: c1(nc(nc2c1CNC2)c1ccncc1)N1CCC(CC1)(Cc1ccccc1)O
• Canonical SMILES: OC1(CCN(CC1)c1nc(nc2c1CNC2)c1ccncc1)Cc1ccccc1
• InChI: InChI=1S/C23H25N5O/c29-23(14-17-4-2-1-3-5-17)8-12-28(13-9-23)22-19-15-25-16-20(19)26-21(27-22)18-6-10-24-11-7-18/h1-7,10-11,25,29H,8-9,12-16H2
• InChIKey: BYSDBQPHONLEIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-1-[2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidin-4-ol
• IUPAC Traditional name: 4-benzyl-1-[2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidin-4-ol
• Synonyms: 4-benzyl-1-[2-(4-pyridinyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.581785
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.4523155
• LogD (pH = 7.4): 2.1382132
• Log P: 2.5804455
• Molar Refractivity: 124.9805 cm^3
• Polarizability: 43.994854 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.22
• LOG S: -2.06
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 4