1-methyl-5-{[1-methyl-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}piperidin-2-one

• ChemBase ID: 559081
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c12c(c(nc(n1)CCc1ccccc1)NC1CN(C(=O)CC1)C)cnn2C
• Canonical SMILES: O=C1CCC(CN1C)Nc1nc(CCc2ccccc2)nc2c1cnn2C
• InChI: InChI=1S/C20H24N6O/c1-25-13-15(9-11-18(25)27)22-19-16-12-21-26(2)20(16)24-17(23-19)10-8-14-6-4-3-5-7-14/h3-7,12,15H,8-11,13H2,1-2H3,(H,22,23,24)
• InChIKey: HHHJTHGWYORRMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-{[1-methyl-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}piperidin-2-one
• IUPAC Traditional name: 1-methyl-5-{[1-methyl-6-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino}piperidin-2-one
• Synonyms: 1-methyl-5-{[1-methyl-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.755596
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1675239
• LogD (pH = 7.4): 2.3095465
• Log P: 2.3116968
• Molar Refractivity: 117.2164 cm^3
• Polarizability: 39.74126 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.83
• LOG S: -3.42
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5