1-[({6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]cyclohexan-1-ol

• ChemBase ID: 538818
• Molecular Formular: C18H27N5O
• Molecular Mass: 329.43988
• Monoisotopic Mass: 329.22156051
• SMILES: c12nc(nc(c1cnn2C)NCC1(O)CCCCC1)C1CCCC1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCC1(O)CCCCC1)C1CCCC1
• InChI: InChI=1S/C18H27N5O/c1-23-17-14(11-20-23)16(19-12-18(24)9-5-2-6-10-18)21-15(22-17)13-7-3-4-8-13/h11,13,24H,2-10,12H2,1H3,(H,19,21,22)
• InChIKey: WRNGVWKYXXWYEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[({6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]cyclohexan-1-ol
• IUPAC Traditional name: 1-[({6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]cyclohexan-1-ol
• Synonyms: 1-{[(6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl}cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.405098
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.8949053
• LogD (pH = 7.4): 2.8950222
• Log P: 2.8950238
• Molar Refractivity: 106.835 cm^3
• Polarizability: 36.272488 Å^3
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.7
• LOG S: -4.98
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 4