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

• ChemBase ID: 454357
• Molecular Formular: C20H21N7O
• Molecular Mass: 375.42704
• Monoisotopic Mass: 375.18075833
• SMILES: c12c(nc(nc1N(Cc1noc3c1CCCC3)C)c1cnccc1)n(nc2)C
• Canonical SMILES: CN(c1nc(nc2c1cnn2C)c1cccnc1)Cc1noc2c1CCCC2
• InChI: InChI=1S/C20H21N7O/c1-26(12-16-14-7-3-4-8-17(14)28-25-16)19-15-11-22-27(2)20(15)24-18(23-19)13-6-5-9-21-10-13/h5-6,9-11H,3-4,7-8,12H2,1-2H3
• InChIKey: PQXZDOOEDQXMOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.213774
• LogD (pH = 7.4): 3.2322628
• Log P: 3.2325034
• Molar Refractivity: 128.9484 cm^3
• Polarizability: 40.210278 Å^3
• Polar Surface Area: 85.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.28
• LOG S: -4.57
• Polar Surface Area: 85.76 Å^2
• Rotatable Bonds: 4