4-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

• ChemBase ID: 649277
• Molecular Formular: C16H21N7O
• Molecular Mass: 327.38424
• Monoisotopic Mass: 327.18075833
• SMILES: c12c(N3CC(Cn4nccc4)OCCC3)nc(nc1n(nc2)C)C
• Canonical SMILES: Cc1nc(N2CCCOC(C2)Cn2cccn2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C16H21N7O/c1-12-19-15-14(9-18-21(15)2)16(20-12)22-6-4-8-24-13(10-22)11-23-7-3-5-17-23/h3,5,7,9,13H,4,6,8,10-11H2,1-2H3
• InChIKey: NWIUEWCCCSQRGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane
• IUPAC Traditional name: 4-{1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
• Synonyms: 1,6-dimethyl-4-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-1H-pyrazolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.0074984
• LogD (pH = 7.4): 1.1518629
• Log P: 1.1540555
• Molar Refractivity: 113.875 cm^3
• Polarizability: 34.20901 Å^3
• Polar Surface Area: 73.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.78
• LOG S: -3.09
• Polar Surface Area: 73.89 Å^2
• Rotatable Bonds: 3