methyl 5-{[(4-ethylphenyl)methyl]amino}-1-(2-methylpropyl)-3-(pyridine-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 460171
• Molecular Formular: C28H31N5O3
• Molecular Mass: 485.57744
• Monoisotopic Mass: 485.24268988
• SMILES: c1(c(c2c(n1CC(C)C)ncc(c2)NCc1ccc(cc1)CC)NC(=O)c1cnccc1)C(=O)OC
• Canonical SMILES: CCc1ccc(cc1)CNc1cnc2c(c1)c(NC(=O)c1cccnc1)c(n2CC(C)C)C(=O)OC
• InChI: InChI=1S/C28H31N5O3/c1-5-19-8-10-20(11-9-19)14-30-22-13-23-24(32-27(34)21-7-6-12-29-15-21)25(28(35)36-4)33(17-18(2)3)26(23)31-16-22/h6-13,15-16,18,30H,5,14,17H2,1-4H3,(H,32,34)
• InChIKey: DTRPKXQBRVBNBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{[(4-ethylphenyl)methyl]amino}-1-(2-methylpropyl)-3-(pyridine-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-{[(4-ethylphenyl)methyl]amino}-1-(2-methylpropyl)-3-(pyridine-3-amido)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-[(4-ethylbenzyl)amino]-1-isobutyl-3-[(3-pyridinylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.950908
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.2804065
• LogD (pH = 7.4): 5.292551
• Log P: 5.2927084
• Molar Refractivity: 143.3091 cm^3
• Polarizability: 53.578705 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 5.72
• LOG S: -7.85
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 7