2-(1-benzylpiperidin-4-yl)-1-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}ethan-1-one

• ChemBase ID: 701151
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: N1(C(=O)CC2CCN(Cc3ccccc3)CC2)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)CC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C22H28N4O/c1-2-21-23-13-19-15-26(16-20(19)24-21)22(27)12-17-8-10-25(11-9-17)14-18-6-4-3-5-7-18/h3-7,13,17H,2,8-12,14-16H2,1H3
• InChIKey: NTBMVJPQGOFCJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzylpiperidin-4-yl)-1-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}ethan-1-one
• IUPAC Traditional name: 2-(1-benzylpiperidin-4-yl)-1-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}ethanone
• Synonyms: 6-[(1-benzylpiperidin-4-yl)acetyl]-2-ethyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.45585588
• LogD (pH = 7.4): 1.2563629
• Log P: 2.7069836
• Molar Refractivity: 107.7339 cm^3
• Polarizability: 41.4274 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.68
• LOG S: -3.29
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5