N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,1-dimethyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 592867
• Molecular Formular: C19H22N8
• Molecular Mass: 362.43158
• Monoisotopic Mass: 362.19674274
• SMILES: c12c(nc(nc1N(CCc1c([nH]nc1C)C)C)c1ccncc1)n(nc2)C
• Canonical SMILES: Cc1[nH]nc(c1CCN(c1nc(nc2c1cnn2C)c1ccncc1)C)C
• InChI: InChI=1S/C19H22N8/c1-12-15(13(2)25-24-12)7-10-26(3)18-16-11-21-27(4)19(16)23-17(22-18)14-5-8-20-9-6-14/h5-6,8-9,11H,7,10H2,1-4H3,(H,24,25)
• InChIKey: ODRHBJSTRUKLCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,1-dimethyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,1-dimethyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,1-dimethyl-6-pyridin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.27384
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.443778
• LogD (pH = 7.4): 2.4494598
• Log P: 2.4495325
• Molar Refractivity: 128.6985 cm^3
• Polarizability: 39.84067 Å^3
• Polar Surface Area: 88.41 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: 1.77
• LOG S: -4.28
• Polar Surface Area: 88.41 Å^2
• Rotatable Bonds: 5