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

• ChemBase ID: 324680
• Molecular Formular: C15H20N8O
• Molecular Mass: 328.3723
• Monoisotopic Mass: 328.1760073
• SMILES: c1(nc(nc2c1cn[nH]2)N)N1CCC2(N=C(NC2=O)C(C)C)CC1
• Canonical SMILES: Nc1nc(N2CCC3(CC2)N=C(NC3=O)C(C)C)c2c(n1)[nH]nc2
• InChI: InChI=1S/C15H20N8O/c1-8(2)10-18-13(24)15(21-10)3-5-23(6-4-15)12-9-7-17-22-11(9)19-14(16)20-12/h7-8H,3-6H2,1-2H3,(H,18,21,24)(H3,16,17,19,20,22)
• InChIKey: VQTNPODDUNNWOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0705392
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.7287415
• LogD (pH = 7.4): -0.093720786
• Log P: 0.49691334
• Molar Refractivity: 91.2092 cm^3
• Polarizability: 33.40374 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: -0.96
• LOG S: -2.08
• Polar Surface Area: 125.18 Å^2
• Rotatable Bonds: 2