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

• ChemBase ID: 665382
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: c1(nc(nc2c1CNC2)c1ccncc1)NC(COc1c(cccc1C)C)C
• Canonical SMILES: CC(Nc1nc(nc2c1CNC2)c1ccncc1)COc1c(C)cccc1C
• InChI: InChI=1S/C22H25N5O/c1-14-5-4-6-15(2)20(14)28-13-16(3)25-22-18-11-24-12-19(18)26-21(27-22)17-7-9-23-10-8-17/h4-10,16,24H,11-13H2,1-3H3,(H,25,26,27)
• InChIKey: LDLRBZNCFNYKBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.495434
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.6628988
• LogD (pH = 7.4): 3.3506334
• Log P: 3.796758
• Molar Refractivity: 122.8176 cm^3
• Polarizability: 42.86756 Å^3
• Polar Surface Area: 71.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.21
• LOG S: -2.82
• Polar Surface Area: 71.96 Å^2
• Rotatable Bonds: 6