methyl 5-(cyclopentylamino)-1-(2-methylpropyl)-3-(2-phenylacetamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 484775
• Molecular Formular: C26H32N4O3
• Molecular Mass: 448.55728
• Monoisotopic Mass: 448.2474409
• SMILES: c1(n(c2c(c1NC(=O)Cc1ccccc1)cc(NC1CCCC1)cn2)CC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC(C)C)c2c(c1NC(=O)Cc1ccccc1)cc(cn2)NC1CCCC1
• InChI: InChI=1S/C26H32N4O3/c1-17(2)16-30-24(26(32)33-3)23(29-22(31)13-18-9-5-4-6-10-18)21-14-20(15-27-25(21)30)28-19-11-7-8-12-19/h4-6,9-10,14-15,17,19,28H,7-8,11-13,16H2,1-3H3,(H,29,31)
• InChIKey: VYXUMZWZNQTGPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(cyclopentylamino)-1-(2-methylpropyl)-3-(2-phenylacetamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-(cyclopentylamino)-1-(2-methylpropyl)-3-(2-phenylacetamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-(cyclopentylamino)-1-isobutyl-3-[(phenylacetyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.271822
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.1525273
• LogD (pH = 7.4): 5.1625986
• Log P: 5.162785
• Molar Refractivity: 131.6758 cm^3
• Polarizability: 49.780212 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 6.05
• LOG S: -7.56
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 7