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

• ChemBase ID: 690390
• Molecular Formular: C15H20N8
• Molecular Mass: 312.3729
• Monoisotopic Mass: 312.18109268
• SMILES: c12nc(nc(c1cnn2C)NCCn1cnnc1)C1CCCC1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCCn1cnnc1)C1CCCC1
• InChI: InChI=1S/C15H20N8/c1-22-15-12(8-19-22)14(16-6-7-23-9-17-18-10-23)20-13(21-15)11-4-2-3-5-11/h8-11H,2-7H2,1H3,(H,16,20,21)
• InChIKey: VZZNMJKXSQMGAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.391684
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.8178992
• LogD (pH = 7.4): 0.81828743
• Log P: 0.8182924
• Molar Refractivity: 101.7956 cm^3
• Polarizability: 32.64173 Å^3
• Polar Surface Area: 86.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.72
• LOG S: -2.09
• Polar Surface Area: 86.34 Å^2
• Rotatable Bonds: 5