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

• ChemBase ID: 628851
• Molecular Formular: C20H32N6O
• Molecular Mass: 372.50768
• Monoisotopic Mass: 372.26375967
• SMILES: c12nc(nc(c1cnn2C)NCCCCCN1CCOCC1)C1CCCC1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCCCCCN1CCOCC1)C1CCCC1
• InChI: InChI=1S/C20H32N6O/c1-25-20-17(15-22-25)19(23-18(24-20)16-7-3-4-8-16)21-9-5-2-6-10-26-11-13-27-14-12-26/h15-16H,2-14H2,1H3,(H,21,23,24)
• InChIKey: BTZBGJHYFSVVBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.537247
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.55274385
• LogD (pH = 7.4): 2.2705812
• Log P: 2.762425
• Molar Refractivity: 120.8435 cm^3
• Polarizability: 41.554108 Å^3
• Polar Surface Area: 68.1 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.31
• LOG S: -3.88
• Polar Surface Area: 68.1 Å^2
• Rotatable Bonds: 8