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

• ChemBase ID: 696314
• Molecular Formular: C26H34N4O4
• Molecular Mass: 466.57256
• Monoisotopic Mass: 466.25800559
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NCC(CC)C)NC(=O)COC)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c(C(=O)OC)n(c2c1cc(NCC(CC)C)cn2)CCCc1ccccc1
• InChI: InChI=1S/C26H34N4O4/c1-5-18(2)15-27-20-14-21-23(29-22(31)17-33-3)24(26(32)34-4)30(25(21)28-16-20)13-9-12-19-10-7-6-8-11-19/h6-8,10-11,14,16,18,27H,5,9,12-13,15,17H2,1-4H3,(H,29,31)
• InChIKey: PUWJBCOOWVZCGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.759885
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.689846
• LogD (pH = 7.4): 4.701559
• Log P: 4.7018933
• Molar Refractivity: 135.5637 cm^3
• Polarizability: 51.128017 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 5.7
• LOG S: -7.17
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 10