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

• ChemBase ID: 712006
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: c1(nc(nc2c1CNC2)c1cnccc1)NC(c1c(OCCC)cccc1)C
• Canonical SMILES: CCCOc1ccccc1C(Nc1nc(nc2c1CNC2)c1cccnc1)C
• InChI: InChI=1S/C22H25N5O/c1-3-11-28-20-9-5-4-8-17(20)15(2)25-22-18-13-24-14-19(18)26-21(27-22)16-7-6-10-23-12-16/h4-10,12,15,24H,3,11,13-14H2,1-2H3,(H,25,26,27)
• InChIKey: NKWAEIORTQCYGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.15016
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.4393092
• LogD (pH = 7.4): 3.1303215
• Log P: 3.5712507
• Molar Refractivity: 122.5314 cm^3
• Polarizability: 43.01979 Å^3
• Polar Surface Area: 71.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.27
• LOG S: -2.87
• Polar Surface Area: 71.96 Å^2
• Rotatable Bonds: 7