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

• ChemBase ID: 714873
• Molecular Formular: C18H21N7O
• Molecular Mass: 351.40564
• Monoisotopic Mass: 351.18075833
• SMILES: c12c(c(nc(n1)c1cnccc1)NCCN1C(=O)CCC1)c(nn2C)C
• Canonical SMILES: O=C1CCCN1CCNc1nc(nc2c1c(C)nn2C)c1cccnc1
• InChI: InChI=1S/C18H21N7O/c1-12-15-17(20-8-10-25-9-4-6-14(25)26)21-16(13-5-3-7-19-11-13)22-18(15)24(2)23-12/h3,5,7,11H,4,6,8-10H2,1-2H3,(H,20,21,22)
• InChIKey: DAPFJEALXDAPND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.243273
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.82665515
• LogD (pH = 7.4): 0.83482486
• Log P: 0.8349302
• Molar Refractivity: 121.4446 cm^3
• Polarizability: 37.76352 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: -0.04
• LOG S: -3.04
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 5