4-({2-amino-4-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}methyl)-2-ethoxyphenol

• ChemBase ID: 861346
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: c12c(nc(nc1c1ccccc1)N)CN(C2)Cc1cc(c(cc1)O)OCC
• Canonical SMILES: CCOc1cc(ccc1O)CN1Cc2c(C1)c(nc(n2)N)c1ccccc1
• InChI: InChI=1S/C21H22N4O2/c1-2-27-19-10-14(8-9-18(19)26)11-25-12-16-17(13-25)23-21(22)24-20(16)15-6-4-3-5-7-15/h3-10,26H,2,11-13H2,1H3,(H2,22,23,24)
• InChIKey: YAMCRPXJUIADSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({2-amino-4-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}methyl)-2-ethoxyphenol
• IUPAC Traditional name: 4-({2-amino-4-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}methyl)-2-ethoxyphenol
• Synonyms: 4-[(2-amino-4-phenyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)methyl]-2-ethoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.915856
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.766574
• LogD (pH = 7.4): 3.3113225
• Log P: 3.3268116
• Molar Refractivity: 106.5133 cm^3
• Polarizability: 41.51725 Å^3
• Polar Surface Area: 84.5 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: 2.91
• LOG S: -3.32
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 5