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

• ChemBase ID: 615578
• Molecular Formular: C22H24N6
• Molecular Mass: 372.46616
• Monoisotopic Mass: 372.2062448
• SMILES: c1(nc(nc2c1CNC2)c1ccncc1)NC1CN(Cc2ccccc2)CC1
• Canonical SMILES: c1ccc(cc1)CN1CCC(C1)Nc1nc(nc2c1CNC2)c1ccncc1
• InChI: InChI=1S/C22H24N6/c1-2-4-16(5-3-1)14-28-11-8-18(15-28)25-22-19-12-24-13-20(19)26-21(27-22)17-6-9-23-10-7-17/h1-7,9-10,18,24H,8,11-15H2,(H,25,26,27)
• InChIKey: UGQNNURAFLSVEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.952913
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.6212852
• LogD (pH = 7.4): 0.7809615
• Log P: 2.474955
• Molar Refractivity: 122.9625 cm^3
• Polarizability: 43.154396 Å^3
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.61
• LOG S: -1.43
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 5