1-[2-amino-4-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-5-phenylpentan-1-one

• ChemBase ID: 709150
• Molecular Formular: C22H23N5O
• Molecular Mass: 373.45092
• Monoisotopic Mass: 373.19026038
• SMILES: c12c(nc(nc1c1cnccc1)N)CN(C2)C(=O)CCCCc1ccccc1
• Canonical SMILES: Nc1nc2CN(Cc2c(n1)c1cccnc1)C(=O)CCCCc1ccccc1
• InChI: InChI=1S/C22H23N5O/c23-22-25-19-15-27(14-18(19)21(26-22)17-10-6-12-24-13-17)20(28)11-5-4-9-16-7-2-1-3-8-16/h1-3,6-8,10,12-13H,4-5,9,11,14-15H2,(H2,23,25,26)
• InChIKey: CNXLIDLLPCYDRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-amino-4-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-5-phenylpentan-1-one
• IUPAC Traditional name: 1-[2-amino-4-(pyridin-3-yl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-5-phenylpentan-1-one
• Synonyms: 6-(5-phenylpentanoyl)-4-pyridin-3-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.305712
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.863011
• LogD (pH = 7.4): 2.8837626
• Log P: 2.8840349
• Molar Refractivity: 109.3472 cm^3
• Polarizability: 42.631535 Å^3
• Polar Surface Area: 85.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.37
• LOG S: -3.95
• Polar Surface Area: 85.0 Å^2
• Rotatable Bonds: 6