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

• ChemBase ID: 585213
• Molecular Formular: C18H28N6
• Molecular Mass: 328.45512
• Monoisotopic Mass: 328.23754493
• SMILES: c12nc(nc(c1cnn2C)NCCC1NCCCC1)C1CCCC1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCCC1CCCCN1)C1CCCC1
• InChI: InChI=1S/C18H28N6/c1-24-18-15(12-21-24)17(20-11-9-14-8-4-5-10-19-14)22-16(23-18)13-6-2-3-7-13/h12-14,19H,2-11H2,1H3,(H,20,22,23)
• InChIKey: UZFMKFGHQSWEPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 67.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 19.43348
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7446608
• LogD (pH = 7.4): -0.13683647
• Log P: 2.607301
• Molar Refractivity: 109.0409 cm^3
• Polarizability: 37.17914 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 67.66 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2
• Log P: 2.66
• LOG S: -2.86