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

• ChemBase ID: 603387
• Molecular Formular: C13H16F3N5
• Molecular Mass: 299.2948496
• Monoisotopic Mass: 299.1357802
• SMILES: c12nc(nc(c1cnn2C)NCC(F)(F)F)C1CCCC1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCC(F)(F)F)C1CCCC1
• InChI: InChI=1S/C13H16F3N5/c1-21-12-9(6-18-21)11(17-7-13(14,15)16)19-10(20-12)8-4-2-3-5-8/h6,8H,2-5,7H2,1H3,(H,17,19,20)
• InChIKey: RSCWFAMPCHMEOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.204792
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0324156
• LogD (pH = 7.4): 3.0325198
• Log P: 3.0325212
• Molar Refractivity: 85.089 cm^3
• Polarizability: 26.508877 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.47
• LOG S: -4.46
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 3