3-(6-{[2-(dimethylamino)ethyl]amino}-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-methylbenzamide

• ChemBase ID: 355589
• Molecular Formular: C19H23N5O
• Molecular Mass: 337.41882
• Monoisotopic Mass: 337.19026038
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(C(=O)NC)ccc1)NCCN(C)C
• Canonical SMILES: CNC(=O)c1cccc(c1)c1cc(NCCN(C)C)nc2c1cc[nH]2
• InChI: InChI=1S/C19H23N5O/c1-20-19(25)14-6-4-5-13(11-14)16-12-17(21-9-10-24(2)3)23-18-15(16)7-8-22-18/h4-8,11-12H,9-10H2,1-3H3,(H,20,25)(H2,21,22,23)
• InChIKey: YYTIYLMLALKHOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-{[2-(dimethylamino)ethyl]amino}-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-methylbenzamide
• IUPAC Traditional name: 3-(6-{[2-(dimethylamino)ethyl]amino}-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-methylbenzamide
• Synonyms: 3-(6-{[2-(dimethylamino)ethyl]amino}-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.706068
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.1737486
• LogD (pH = 7.4): 0.6102472
• Log P: 2.0292194
• Molar Refractivity: 102.5779 cm^3
• Polarizability: 39.658653 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.69
• LOG S: -3.1
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 6