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

• ChemBase ID: 840867
• Molecular Formular: C17H26N6O
• Molecular Mass: 330.42794
• Monoisotopic Mass: 330.21680948
• SMILES: c12nc(nc(c1cnn2C)NCCN1CCOCC1)C1CCCC1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCCN1CCOCC1)C1CCCC1
• InChI: InChI=1S/C17H26N6O/c1-22-17-14(12-19-22)16(18-6-7-23-8-10-24-11-9-23)20-15(21-17)13-4-2-3-5-13/h12-13H,2-11H2,1H3,(H,18,20,21)
• InChIKey: CIBAKPWYIIBXCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.625038
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.75144756
• LogD (pH = 7.4): 1.7418908
• Log P: 1.7935867
• Molar Refractivity: 106.7325 cm^3
• Polarizability: 36.032745 Å^3
• Polar Surface Area: 68.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.25
• LOG S: -2.31
• Polar Surface Area: 68.1 Å^2
• Rotatable Bonds: 5