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

• ChemBase ID: 526277
• Molecular Formular: C17H26N6O
• Molecular Mass: 330.42794
• Monoisotopic Mass: 330.21680948
• SMILES: c12c(n(nc2C)C)ncnc1N1CC(OCCC1)CN1CCCC1
• Canonical SMILES: Cc1nn(c2c1c(ncn2)N1CCCOC(C1)CN1CCCC1)C
• InChI: InChI=1S/C17H26N6O/c1-13-15-16(21(2)20-13)18-12-19-17(15)23-8-5-9-24-14(11-23)10-22-6-3-4-7-22/h12,14H,3-11H2,1-2H3
• InChIKey: ALBFRSZOJAFKFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.681472
• LogD (pH = 7.4): -0.40225792
• Log P: 1.0234754
• Molar Refractivity: 106.4098 cm^3
• Polarizability: 36.03196 Å^3
• Polar Surface Area: 59.31 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: 0.72
• LOG S: -1.22
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 3