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

• ChemBase ID: 610627
• Molecular Formular: C16H16N4O
• Molecular Mass: 280.32444
• Monoisotopic Mass: 280.13241115
• SMILES: c1(c2c(nc(c1)N)[nH]cc2)c1c(C(=O)NCC)cccc1
• Canonical SMILES: CCNC(=O)c1ccccc1c1cc(N)nc2c1cc[nH]2
• InChI: InChI=1S/C16H16N4O/c1-2-18-16(21)12-6-4-3-5-10(12)13-9-14(17)20-15-11(13)7-8-19-15/h3-9H,2H2,1H3,(H,18,21)(H3,17,19,20)
• InChIKey: IDTOWJWNVPWSPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.8880415
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.5446286
• LogD (pH = 7.4): 2.0523663
• Log P: 2.0656786
• Molar Refractivity: 83.814 cm^3
• Polarizability: 32.604618 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: 1.93
• LOG S: -2.89
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 3