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

• ChemBase ID: 453488
• Molecular Formular: C32H36N4O4
• Molecular Mass: 540.65264
• Monoisotopic Mass: 540.27365565
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NCc1ccc(cc1)CC)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: CCc1ccc(cc1)CNc1cnc2c(c1)c(NC(=O)C1CCOC1)c(n2CCCc1ccccc1)C(=O)OC
• InChI: InChI=1S/C32H36N4O4/c1-3-22-11-13-24(14-12-22)19-33-26-18-27-28(35-31(37)25-15-17-40-21-25)29(32(38)39-2)36(30(27)34-20-26)16-7-10-23-8-5-4-6-9-23/h4-6,8-9,11-14,18,20,25,33H,3,7,10,15-17,19,21H2,1-2H3,(H,35,37)
• InChIKey: PMQUYBAQGQVICK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.247421
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.99348
• LogD (pH = 7.4): 6.0017843
• Log P: 6.0019507
• Molar Refractivity: 159.0156 cm^3
• Polarizability: 59.912903 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 6.49
• LOG S: -8.88
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 10