6-cyclopentyl-1-methyl-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 842203
• Molecular Formular: C19H28N8
• Molecular Mass: 368.47922
• Monoisotopic Mass: 368.24369294
• SMILES: c12nc(nc(c1cnn2C)NC(c1ncnn1C)CC(C)C)C1CCCC1
• Canonical SMILES: CC(CC(c1ncnn1C)Nc1nc(nc2c1cnn2C)C1CCCC1)C
• InChI: InChI=1S/C19H28N8/c1-12(2)9-15(19-20-11-22-27(19)4)23-17-14-10-21-26(3)18(14)25-16(24-17)13-7-5-6-8-13/h10-13,15H,5-9H2,1-4H3,(H,23,24,25)
• InChIKey: VWJYGSKQMTTYGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-cyclopentyl-1-methyl-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 6-cyclopentyl-1-methyl-N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 6-cyclopentyl-1-methyl-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.224505
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.339976
• LogD (pH = 7.4): 3.3401167
• Log P: 3.3401184
• Molar Refractivity: 129.8235 cm^3
• Polarizability: 39.981983 Å^3
• Polar Surface Area: 86.34 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: 2.43
• LOG S: -5.06
• Polar Surface Area: 86.34 Å^2
• Rotatable Bonds: 6