3-{6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl}-N-ethylbenzamide

• ChemBase ID: 380715
• Molecular Formular: C16H16N4O
• Molecular Mass: 280.32444
• Monoisotopic Mass: 280.13241115
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(C(=O)NCC)ccc1)N
• Canonical SMILES: CCNC(=O)c1cccc(c1)c1cc(N)nc2c1cc[nH]2
• InChI: InChI=1S/C16H16N4O/c1-2-18-16(21)11-5-3-4-10(8-11)13-9-14(17)20-15-12(13)6-7-19-15/h3-9H,2H2,1H3,(H,18,21)(H3,17,19,20)
• InChIKey: ZMHSOYAQIGTIAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.753454
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.2968878
• LogD (pH = 7.4): 2.0360863
• Log P: 2.0656786
• Molar Refractivity: 83.814 cm^3
• Polarizability: 32.599705 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.23
• LOG S: -3.15
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 3