2-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 637826
• Molecular Formular: C21H25N7O
• Molecular Mass: 391.4695
• Monoisotopic Mass: 391.21205846
• SMILES: c1(nc(nc2c1cn[nH]2)N)N1CC2(C(=O)N(Cc3cc(ccc3)C)CCC2)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1=O)CCN(C2)c1nc(N)nc2c1cn[nH]2
• InChI: InChI=1S/C21H25N7O/c1-14-4-2-5-15(10-14)12-27-8-3-6-21(19(27)29)7-9-28(13-21)18-16-11-23-26-17(16)24-20(22)25-18/h2,4-5,10-11H,3,6-9,12-13H2,1H3,(H3,22,23,24,25,26)
• InChIKey: CKGJWJRLDLCPEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-(6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-7-(3-methylbenzyl)-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.6133637
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.5778698
• LogD (pH = 7.4): 1.9082044
• Log P: 2.4824245
• Molar Refractivity: 114.3452 cm^3
• Polarizability: 42.148346 Å^3
• Polar Surface Area: 104.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.67
• LOG S: -3.48
• Polar Surface Area: 104.03 Å^2
• Rotatable Bonds: 3