3-(2,3-dimethoxyphenyl)-1-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}pyrrolidine

• ChemBase ID: 567582
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: c12c(N3CC(c4c(c(OC)ccc4)OC)CC3)nc(nc1n(nc2)C)CCC
• Canonical SMILES: CCCc1nc(N2CCC(C2)c2cccc(c2OC)OC)c2c(n1)n(C)nc2
• InChI: InChI=1S/C21H27N5O2/c1-5-7-18-23-20-16(12-22-25(20)2)21(24-18)26-11-10-14(13-26)15-8-6-9-17(27-3)19(15)28-4/h6,8-9,12,14H,5,7,10-11,13H2,1-4H3
• InChIKey: IOXLZIIXHJOKTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dimethoxyphenyl)-1-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}pyrrolidine
• IUPAC Traditional name: 3-(2,3-dimethoxyphenyl)-1-{1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}pyrrolidine
• Synonyms: 4-[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]-1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 3.7641737
• Log P: 3.765589
• Molar Refractivity: 121.5344 cm^3
• Polarizability: 41.72704 Å^3
• Polar Surface Area: 65.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.665583

供应商提供(Chembridge)

• Log P: 2.24
• LOG S: -5.91
• Polar Surface Area: 65.3 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 0