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

• ChemBase ID: 734692
• Molecular Formular: C20H18N8
• Molecular Mass: 370.41052
• Monoisotopic Mass: 370.16544262
• SMILES: c12nc(nc(c1cnn2C)NCCc1nc2n(c1)cccc2)c1ccncc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCCc1nc2n(c1)cccc2)c1ccncc1
• InChI: InChI=1S/C20H18N8/c1-27-20-16(12-23-27)19(25-18(26-20)14-5-8-21-9-6-14)22-10-7-15-13-28-11-3-2-4-17(28)24-15/h2-6,8-9,11-13H,7,10H2,1H3,(H,22,25,26)
• InChIKey: ISYXGCCSEHXAMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.926893
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3119661
• LogD (pH = 7.4): 2.1446939
• Log P: 2.1832285
• Molar Refractivity: 130.3357 cm^3
• Polarizability: 40.62801 Å^3
• Polar Surface Area: 85.82 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: 1.15
• LOG S: -5.5
• Polar Surface Area: 85.82 Å^2
• Rotatable Bonds: 5