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

• ChemBase ID: 324985
• Molecular Formular: C22H26N4O3
• Molecular Mass: 394.46684
• Monoisotopic Mass: 394.20049071
• SMILES: c1(c(c2c(n1CC)ncc(c2)NCc1c(ccc(c1)C)C)NC(=O)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC)c2c(c1NC(=O)C)cc(cn2)NCc1cc(C)ccc1C
• InChI: InChI=1S/C22H26N4O3/c1-6-26-20(22(28)29-5)19(25-15(4)27)18-10-17(12-24-21(18)26)23-11-16-9-13(2)7-8-14(16)3/h7-10,12,23H,6,11H2,1-5H3,(H,25,27)
• InChIKey: PRJSOYLSISTFBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.467512
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.829062
• LogD (pH = 7.4): 3.8374202
• Log P: 3.837564
• Molar Refractivity: 116.2401 cm^3
• Polarizability: 42.987156 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.5
• LOG S: -6.78
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 5