6-cyclopentyl-N-[(2,4-dimethoxyphenyl)methyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 755379
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: c12nc(nc(c1cnn2C)NCc1c(cc(cc1)OC)OC)C1CCCC1
• Canonical SMILES: COc1cc(OC)ccc1CNc1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C20H25N5O2/c1-25-20-16(12-22-25)19(23-18(24-20)13-6-4-5-7-13)21-11-14-8-9-15(26-2)10-17(14)27-3/h8-10,12-13H,4-7,11H2,1-3H3,(H,21,23,24)
• InChIKey: YCLLUEJISOFNDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-cyclopentyl-N-[(2,4-dimethoxyphenyl)methyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 6-cyclopentyl-N-[(2,4-dimethoxyphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 6-cyclopentyl-N-(2,4-dimethoxybenzyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.563118
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.4188695
• LogD (pH = 7.4): 3.418982
• Log P: 3.4189835
• Molar Refractivity: 117.1779 cm^3
• Polarizability: 39.95879 Å^3
• Polar Surface Area: 74.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.05
• LOG S: -5.52
• Polar Surface Area: 74.09 Å^2
• Rotatable Bonds: 6