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

• ChemBase ID: 766044
• Molecular Formular: C18H19ClFN5
• Molecular Mass: 359.8283632
• Monoisotopic Mass: 359.13130153
• SMILES: c12nc(nc(c1cnn2C)NCc1c(F)cccc1Cl)C1CCCC1
• Canonical SMILES: Fc1cccc(c1CNc1nc(nc2c1cnn2C)C1CCCC1)Cl
• InChI: InChI=1S/C18H19ClFN5/c1-25-18-13(10-22-25)17(23-16(24-18)11-5-2-3-6-11)21-9-12-14(19)7-4-8-15(12)20/h4,7-8,10-11H,2-3,5-6,9H2,1H3,(H,21,23,24)
• InChIKey: HVMAKDMYGDWKOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.45672
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.522197
• LogD (pH = 7.4): 4.522309
• Log P: 4.5223103
• Molar Refractivity: 109.2727 cm^3
• Polarizability: 36.478867 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: 3.54
• LOG S: -6.05
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 4