6-cyclopentyl-N,1-dimethyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 442301
• Molecular Formular: C20H26N6O
• Molecular Mass: 366.46004
• Monoisotopic Mass: 366.21680948
• SMILES: c12c(nc(nc1N(Cc1noc3c1CCCC3)C)C1CCCC1)n(nc2)C
• Canonical SMILES: CN(c1nc(nc2c1cnn2C)C1CCCC1)Cc1noc2c1CCCC2
• InChI: InChI=1S/C20H26N6O/c1-25(12-16-14-9-5-6-10-17(14)27-24-16)19-15-11-21-26(2)20(15)23-18(22-19)13-7-3-4-8-13/h11,13H,3-10,12H2,1-2H3
• InChIKey: FATSMFKZBHJZGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-cyclopentyl-N,1-dimethyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 6-cyclopentyl-N,1-dimethyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 6-cyclopentyl-N,1-dimethyl-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.1181135
• LogD (pH = 7.4): 4.1777897
• Log P: 4.1786065
• Molar Refractivity: 116.9198 cm^3
• Polarizability: 39.23663 Å^3
• Polar Surface Area: 72.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.77
• LOG S: -6.0
• Polar Surface Area: 72.87 Å^2
• Rotatable Bonds: 4