methyl 5-(cycloheptylamino)-3-(2-methoxyacetamido)-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 608303
• Molecular Formular: C28H36N4O4
• Molecular Mass: 492.60984
• Monoisotopic Mass: 492.27365565
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NC1CCCCCC1)NC(=O)COC)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c(C(=O)OC)n(c2c1cc(cn2)NC1CCCCCC1)CCCc1ccccc1
• InChI: InChI=1S/C28H36N4O4/c1-35-19-24(33)31-25-23-17-22(30-21-14-8-3-4-9-15-21)18-29-27(23)32(26(25)28(34)36-2)16-10-13-20-11-6-5-7-12-20/h5-7,11-12,17-18,21,30H,3-4,8-10,13-16,19H2,1-2H3,(H,31,33)
• InChIKey: WGTLEKIMSBWILT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(cycloheptylamino)-3-(2-methoxyacetamido)-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-(cycloheptylamino)-3-(2-methoxyacetamido)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-(cycloheptylamino)-3-[(methoxyacetyl)amino]-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.759873
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.2465873
• LogD (pH = 7.4): 5.2565494
• Log P: 5.2568607
• Molar Refractivity: 142.8337 cm^3
• Polarizability: 54.08229 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 6.3
• LOG S: -7.75
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 9