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

• ChemBase ID: 480567
• Molecular Formular: C19H19N7
• Molecular Mass: 345.40106
• Monoisotopic Mass: 345.17019364
• SMILES: c12c(c(nc(n1)c1cnccc1)NCCc1ccncc1)c(nn2C)C
• Canonical SMILES: Cc1nn(c2c1c(NCCc1ccncc1)nc(n2)c1cccnc1)C
• InChI: InChI=1S/C19H19N7/c1-13-16-18(22-11-7-14-5-9-20-10-6-14)23-17(15-4-3-8-21-12-15)24-19(16)26(2)25-13/h3-6,8-10,12H,7,11H2,1-2H3,(H,22,23,24)
• InChIKey: MOCKKZAFARQWAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.87782
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8039469
• LogD (pH = 7.4): 2.1003432
• Log P: 2.106309
• Molar Refractivity: 123.4697 cm^3
• Polarizability: 38.53681 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: 1.18
• LOG S: -1.43
• Polar Surface Area: 81.41 Å^2
• Rotatable Bonds: 5