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

• ChemBase ID: 555502
• Molecular Formular: C23H26N6
• Molecular Mass: 386.49274
• Monoisotopic Mass: 386.22189486
• SMILES: c1(nc(nc2c1CNC2)c1cnccc1)NC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: c1ccc(cc1)CN1CCC(CC1)Nc1nc(nc2c1CNC2)c1cccnc1
• InChI: InChI=1S/C23H26N6/c1-2-5-17(6-3-1)16-29-11-8-19(9-12-29)26-23-20-14-25-15-21(20)27-22(28-23)18-7-4-10-24-13-18/h1-7,10,13,19,25H,8-9,11-12,14-16H2,(H,26,27,28)
• InChIKey: VFOYQVZRNODMJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 45.00181 Å^3
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 18.685024
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.532438
• LogD (pH = 7.4): 0.9037413
• Log P: 2.5480103
• Molar Refractivity: 127.8279 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 2
• Log P: 1.21
• LOG S: -2.04