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

• ChemBase ID: 587886
• Molecular Formular: C20H18N8
• Molecular Mass: 370.41052
• Monoisotopic Mass: 370.16544262
• SMILES: c12nc(nc(c1cnn2C)NCCc1nc2c([nH]1)cccc2)c1ccncc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCCc1nc2c([nH]1)cccc2)c1ccncc1
• InChI: InChI=1S/C20H18N8/c1-28-20-14(12-23-28)19(26-18(27-20)13-6-9-21-10-7-13)22-11-8-17-24-15-4-2-3-5-16(15)25-17/h2-7,9-10,12H,8,11H2,1H3,(H,24,25)(H,22,26,27)
• InChIKey: NOWLDUZZXQPGPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.435171
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.9332634
• LogD (pH = 7.4): 2.5300658
• Log P: 2.5486991
• Molar Refractivity: 129.217 cm^3
• Polarizability: 42.002407 Å^3
• Polar Surface Area: 97.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.24
• LOG S: -5.05
• Polar Surface Area: 97.2 Å^2
• Rotatable Bonds: 5