methyl 3-acetamido-5-{[(4-ethoxyphenyl)methyl]amino}-1-ethyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 351187
• Molecular Formular: C22H26N4O4
• Molecular Mass: 410.46624
• Monoisotopic Mass: 410.19540533
• SMILES: c1(c(c2c(n1CC)ncc(c2)NCc1ccc(cc1)OCC)NC(=O)C)C(=O)OC
• Canonical SMILES: CCOc1ccc(cc1)CNc1cnc2c(c1)c(NC(=O)C)c(n2CC)C(=O)OC
• InChI: InChI=1S/C22H26N4O4/c1-5-26-20(22(28)29-4)19(25-14(3)27)18-11-16(13-24-21(18)26)23-12-15-7-9-17(10-8-15)30-6-2/h7-11,13,23H,5-6,12H2,1-4H3,(H,25,27)
• InChIKey: SSJFXIJHANXRTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-acetamido-5-{[(4-ethoxyphenyl)methyl]amino}-1-ethyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-acetamido-5-{[(4-ethoxyphenyl)methyl]amino}-1-ethylpyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 3-(acetylamino)-5-[(4-ethoxybenzyl)amino]-1-ethyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.467512
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.0013256
• LogD (pH = 7.4): 3.009714
• Log P: 3.009858
• Molar Refractivity: 117.3695 cm^3
• Polarizability: 43.824802 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.0
• LOG S: -6.32
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 5