1-({2-[({1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]phenyl}methyl)pyrrolidin-2-one

• ChemBase ID: 698212
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: n1n(c2c(c1C)c(ncn2)NCc1c(CN2C(=O)CCC2)cccc1)C
• Canonical SMILES: O=C1CCCN1Cc1ccccc1CNc1ncnc2c1c(C)nn2C
• InChI: InChI=1S/C19H22N6O/c1-13-17-18(21-12-22-19(17)24(2)23-13)20-10-14-6-3-4-7-15(14)11-25-9-5-8-16(25)26/h3-4,6-7,12H,5,8-11H2,1-2H3,(H,20,21,22)
• InChIKey: YEHFKQQGHFMVEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({2-[({1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]phenyl}methyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-({2-[({1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]phenyl}methyl)pyrrolidin-2-one
• Synonyms: 1-(2-{[(1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl}benzyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.402277
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3335433
• LogD (pH = 7.4): 1.1483237
• Log P: 1.1823084
• Molar Refractivity: 113.3266 cm^3
• Polarizability: 37.968727 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: 1.38
• LOG S: -2.93
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5