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

• ChemBase ID: 442793
• Molecular Formular: C26H34N4O4
• Molecular Mass: 466.57256
• Monoisotopic Mass: 466.25800559
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NCC(C)(C)C)NC(=O)COC)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c(C(=O)OC)n(c2c1cc(NCC(C)(C)C)cn2)CCCc1ccccc1
• InChI: InChI=1S/C26H34N4O4/c1-26(2,3)17-28-19-14-20-22(29-21(31)16-33-4)23(25(32)34-5)30(24(20)27-15-19)13-9-12-18-10-7-6-8-11-18/h6-8,10-11,14-15,28H,9,12-13,16-17H2,1-5H3,(H,29,31)
• InChIKey: RJMNRJCFMOZXQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.759884
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.6236744
• LogD (pH = 7.4): 4.6349964
• Log P: 4.6353254
• Molar Refractivity: 135.3608 cm^3
• Polarizability: 51.128014 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 5.57
• LOG S: -7.25
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 10