4-{[1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}-1-propylpyrrolidin-2-one

• ChemBase ID: 652286
• Molecular Formular: C18H21N7O
• Molecular Mass: 351.40564
• Monoisotopic Mass: 351.18075833
• SMILES: c12nc(nc(c1cnn2C)NC1CC(=O)N(C1)CCC)c1cnccc1
• Canonical SMILES: CCCN1CC(CC1=O)Nc1nc(nc2c1cnn2C)c1cccnc1
• InChI: InChI=1S/C18H21N7O/c1-3-7-25-11-13(8-15(25)26)21-17-14-10-20-24(2)18(14)23-16(22-17)12-5-4-6-19-9-12/h4-6,9-10,13H,3,7-8,11H2,1-2H3,(H,21,22,23)
• InChIKey: SFLYHDJRVJGRRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}-1-propylpyrrolidin-2-one
• IUPAC Traditional name: 4-{[1-methyl-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]amino}-1-propylpyrrolidin-2-one
• Synonyms: 4-{[1-methyl-6-(3-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}-1-propyl-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.037083
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2554046
• LogD (pH = 7.4): 1.2635019
• Log P: 1.2636063
• Molar Refractivity: 121.0409 cm^3
• Polarizability: 37.842945 Å^3
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.06
• LOG S: -3.12
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 5