N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 655117
• Molecular Formular: C19H23FN6
• Molecular Mass: 354.4245232
• Monoisotopic Mass: 354.19682299
• SMILES: c12c(c(nc(n1)C)NCC(N1CCCC1)c1ccc(cc1)F)cnn2C
• Canonical SMILES: Fc1ccc(cc1)C(N1CCCC1)CNc1nc(C)nc2c1cnn2C
• InChI: InChI=1S/C19H23FN6/c1-13-23-18(16-11-22-25(2)19(16)24-13)21-12-17(26-9-3-4-10-26)14-5-7-15(20)8-6-14/h5-8,11,17H,3-4,9-10,12H2,1-2H3,(H,21,23,24)
• InChIKey: YRLHFDWYLDKWMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.22229
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.008085657
• LogD (pH = 7.4): 1.8007833
• Log P: 2.8390982
• Molar Refractivity: 113.097 cm^3
• Polarizability: 37.94524 Å^3
• Polar Surface Area: 58.87 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: 2.32
• LOG S: -3.61
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 5