7-[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1-oxa-7-azaspiro[3.5]nonane

• ChemBase ID: 773952
• Molecular Formular: C16H23N5O
• Molecular Mass: 301.38672
• Monoisotopic Mass: 301.19026038
• SMILES: c12c(nc(nc1N1CCC3(OCC3)CC1)C(C)C)n(nc2)C
• Canonical SMILES: CC(c1nc(N2CCC3(CC2)CCO3)c2c(n1)n(C)nc2)C
• InChI: InChI=1S/C16H23N5O/c1-11(2)13-18-14-12(10-17-20(14)3)15(19-13)21-7-4-16(5-8-21)6-9-22-16/h10-11H,4-9H2,1-3H3
• InChIKey: KAXKUXSUPRCOSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1-oxa-7-azaspiro[3.5]nonane
• IUPAC Traditional name: 7-{6-isopropyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-1-oxa-7-azaspiro[3.5]nonane
• Synonyms: 6-isopropyl-1-methyl-4-(1-oxa-7-azaspiro[3.5]non-7-yl)-1H-pyrazolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9042795
• LogD (pH = 7.4): 1.9789335
• Log P: 1.9799743
• Molar Refractivity: 97.7354 cm^3
• Polarizability: 32.664955 Å^3
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.2
• LOG S: -2.88
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 2