2-(1'-{1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-1-yl)acetamide

• ChemBase ID: 675947
• Molecular Formular: C20H21N7O2
• Molecular Mass: 391.42644
• Monoisotopic Mass: 391.17567295
• SMILES: C12(C(=O)N(c3c1cccc3)CC(=O)N)CN(c1c3c(n(nc3C)C)ncn1)CC2
• Canonical SMILES: NC(=O)CN1c2ccccc2C2(C1=O)CCN(C2)c1ncnc2c1c(C)nn2C
• InChI: InChI=1S/C20H21N7O2/c1-12-16-17(25(2)24-12)22-11-23-18(16)26-8-7-20(10-26)13-5-3-4-6-14(13)27(19(20)29)9-15(21)28/h3-6,11H,7-10H2,1-2H3,(H2,21,28)
• InChIKey: FKQTYPXPGDOOOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1'-{1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-1-yl)acetamide
• IUPAC Traditional name: 2-(1'-{1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}-2-oxospiro[indole-3,3'-pyrrolidine]-1-yl)acetamide
• Synonyms: 2-[1'-(1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-2-oxospiro[indole-3,3'-pyrrolidin]-1(2H)-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.45381
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.60042393
• LogD (pH = 7.4): 0.1410619
• Log P: 0.16823757
• Molar Refractivity: 118.7045 cm^3
• Polarizability: 40.30996 Å^3
• Polar Surface Area: 110.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.12
• LOG S: -3.47
• Polar Surface Area: 110.24 Å^2
• Rotatable Bonds: 3