methyl 5-(cyclohexylamino)-3-(2-methoxyacetamido)-1-[2-(4-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 655260
• Molecular Formular: C27H34N4O5
• Molecular Mass: 494.58266
• Monoisotopic Mass: 494.25292021
• SMILES: c1(n(c2c(c1NC(=O)COC)cc(NC1CCCCC1)cn2)CCc1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c(C(=O)OC)n(c2c1cc(cn2)NC1CCCCC1)CCc1ccc(cc1)OC
• InChI: InChI=1S/C27H34N4O5/c1-34-17-23(32)30-24-22-15-20(29-19-7-5-4-6-8-19)16-28-26(22)31(25(24)27(33)36-3)14-13-18-9-11-21(35-2)12-10-18/h9-12,15-16,19,29H,4-8,13-14,17H2,1-3H3,(H,30,32)
• InChIKey: YLHPKKSSGZIRFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(cyclohexylamino)-3-(2-methoxyacetamido)-1-[2-(4-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-(cyclohexylamino)-3-(2-methoxyacetamido)-1-[2-(4-methoxyphenyl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-(cyclohexylamino)-3-[(methoxyacetyl)amino]-1-[2-(4-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.75967
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.1998463
• LogD (pH = 7.4): 4.2097416
• Log P: 4.210052
• Molar Refractivity: 140.0949 cm^3
• Polarizability: 52.925907 Å^3
• Polar Surface Area: 103.71 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 5.28
• LOG S: -6.83
• Polar Surface Area: 103.71 Å^2
• Rotatable Bonds: 8