4-{1H-pyrazolo[3,4-b]pyridin-4-yl}-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase ID: 421026
• Molecular Formular: C19H15N7
• Molecular Mass: 341.3693
• Monoisotopic Mass: 341.13889352
• SMILES: c1(c2c3c([nH]nc3)ncc2)c2c(nc(c1)NCc1cnccc1)[nH]cc2
• Canonical SMILES: c1ccc(cn1)CNc1nc2[nH]ccc2c(c1)c1ccnc2c1cn[nH]2
• InChI: InChI=1S/C19H15N7/c1-2-12(9-20-5-1)10-23-17-8-15(14-4-7-21-18(14)25-17)13-3-6-22-19-16(13)11-24-26-19/h1-9,11H,10H2,(H2,21,23,25)(H,22,24,26)
• InChIKey: OOXJCPXTWOANTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1H-pyrazolo[3,4-b]pyridin-4-yl}-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC Traditional name: 4-{1H-pyrazolo[3,4-b]pyridin-4-yl}-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• Synonyms: 4-(1H-pyrazolo[3,4-b]pyridin-4-yl)-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.527353
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.444178
• LogD (pH = 7.4): 1.9038119
• Log P: 1.9159106
• Molar Refractivity: 100.8502 cm^3
• Polarizability: 39.39229 Å^3
• Polar Surface Area: 95.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.59
• LOG S: -2.86
• Polar Surface Area: 95.17 Å^2
• Rotatable Bonds: 4