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

• ChemBase ID: 448578
• Molecular Formular: C18H17N7
• Molecular Mass: 331.37448
• Monoisotopic Mass: 331.15454358
• SMILES: c12nc(nc(c1cnn2C)NCCc1ccncc1)c1ccncc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCCc1ccncc1)c1ccncc1
• InChI: InChI=1S/C18H17N7/c1-25-18-15(12-22-25)17(21-11-4-13-2-7-19-8-3-13)23-16(24-18)14-5-9-20-10-6-14/h2-3,5-10,12H,4,11H2,1H3,(H,21,23,24)
• InChIKey: UVSHGVVOAQWAKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.031794
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6093899
• LogD (pH = 7.4): 1.8996941
• Log P: 1.905581
• Molar Refractivity: 118.8782 cm^3
• Polarizability: 36.772182 Å^3
• Polar Surface Area: 81.41 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: 0.53
• LOG S: -1.99
• Polar Surface Area: 81.41 Å^2
• Rotatable Bonds: 5