9-[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-3,9-diazaspiro[5.6]dodecane

• ChemBase ID: 702535
• Molecular Formular: C19H30N6
• Molecular Mass: 342.4817
• Monoisotopic Mass: 342.25319499
• SMILES: c12c(nc(nc1N1CCC3(CCC1)CCNCC3)C(C)C)n(nc2)C
• Canonical SMILES: CC(c1nc(N2CCCC3(CC2)CCNCC3)c2c(n1)n(C)nc2)C
• InChI: InChI=1S/C19H30N6/c1-14(2)16-22-17-15(13-21-24(17)3)18(23-16)25-11-4-5-19(8-12-25)6-9-20-10-7-19/h13-14,20H,4-12H2,1-3H3
• InChIKey: WPFSGDSXHUKRPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-3,9-diazaspiro[5.6]dodecane
• IUPAC Traditional name: 9-{6-isopropyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-3,9-diazaspiro[5.6]dodecane
• Synonyms: 9-(6-isopropyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-3,9-diazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.3539889
• LogD (pH = 7.4): 0.2798127
• Log P: 3.0763223
• Molar Refractivity: 113.4708 cm^3
• Polarizability: 39.02181 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.56
• LOG S: -2.02
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 2