8-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-2-cyclopropyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase ID: 328351
• Molecular Formular: C15H18N8O
• Molecular Mass: 326.35642
• Monoisotopic Mass: 326.16035724
• SMILES: c1(nc(nc2c1cn[nH]2)N)N1CCC2(N=C(NC2=O)C2CC2)CC1
• Canonical SMILES: Nc1nc(N2CCC3(CC2)N=C(NC3=O)C2CC2)c2c(n1)[nH]nc2
• InChI: InChI=1S/C15H18N8O/c16-14-19-11-9(7-17-22-11)12(20-14)23-5-3-15(4-6-23)13(24)18-10(21-15)8-1-2-8/h7-8H,1-6H2,(H,18,21,24)(H3,16,17,19,20,22)
• InChIKey: PWRGGGWCECLZBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-2-cyclopropyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC Traditional name: 8-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-2-cyclopropyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• Synonyms: 8-(6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-2-cyclopropyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.0151577
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.1410767
• LogD (pH = 7.4): -0.55460316
• Log P: 0.033187453
• Molar Refractivity: 89.407 cm^3
• Polarizability: 32.687897 Å^3
• Polar Surface Area: 125.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.54
• LOG S: -1.58
• Polar Surface Area: 125.18 Å^2
• Rotatable Bonds: 2