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

• ChemBase ID: 866329
• Molecular Formular: C19H17N5
• Molecular Mass: 315.37178
• Monoisotopic Mass: 315.14839557
• SMILES: c12nc(cc(c1cc[nH]2)c1nccc(c1)C)NCc1ccncc1
• Canonical SMILES: Cc1ccnc(c1)c1cc(NCc2ccncc2)nc2c1cc[nH]2
• InChI: InChI=1S/C19H17N5/c1-13-2-8-21-17(10-13)16-11-18(24-19-15(16)5-9-22-19)23-12-14-3-6-20-7-4-14/h2-11H,12H2,1H3,(H2,22,23,24)
• InChIKey: AUTXEQQPLMMDFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.840999
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7937317
• LogD (pH = 7.4): 3.119388
• Log P: 3.1246583
• Molar Refractivity: 95.5517 cm^3
• Polarizability: 37.53156 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.36
• LOG S: -2.21
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 4