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

• ChemBase ID: 613997
• Molecular Formular: C22H23N7
• Molecular Mass: 385.46492
• Monoisotopic Mass: 385.20149377
• SMILES: c12nc(nc(c1cnn2C)NCCCN1c2c(CC1)cccc2)c1ccncc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCCCN1CCc2c1cccc2)c1ccncc1
• InChI: InChI=1S/C22H23N7/c1-28-22-18(15-25-28)21(26-20(27-22)17-7-11-23-12-8-17)24-10-4-13-29-14-9-16-5-2-3-6-19(16)29/h2-3,5-8,11-12,15H,4,9-10,13-14H2,1H3,(H,24,26,27)
• InChIKey: REKCPZVAOHSPKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.233746
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.1814365
• LogD (pH = 7.4): 3.2404788
• Log P: 3.2412822
• Molar Refractivity: 138.3601 cm^3
• Polarizability: 43.61577 Å^3
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.09
• LOG S: -5.17
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 6