methyl 3-(2-methoxyacetamido)-5-{[1-(4-methoxyphenyl)propan-2-yl]amino}-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 345794
• Molecular Formular: C27H36N4O5
• Molecular Mass: 496.59854
• Monoisotopic Mass: 496.26857027
• SMILES: c1(n(c2c(c1NC(=O)COC)cc(NC(Cc1ccc(cc1)OC)C)cn2)CCC(C)C)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c2cc(cnc2n(c1C(=O)OC)CCC(C)C)NC(Cc1ccc(cc1)OC)C
• InChI: InChI=1S/C27H36N4O5/c1-17(2)11-12-31-25(27(33)36-6)24(30-23(32)16-34-4)22-14-20(15-28-26(22)31)29-18(3)13-19-7-9-21(35-5)10-8-19/h7-10,14-15,17-18,29H,11-13,16H2,1-6H3,(H,30,32)
• InChIKey: SKPGTSOTGRRVDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-methoxyacetamido)-5-{[1-(4-methoxyphenyl)propan-2-yl]amino}-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-(2-methoxyacetamido)-5-{[1-(4-methoxyphenyl)propan-2-yl]amino}-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 3-[(methoxyacetyl)amino]-5-{[2-(4-methoxyphenyl)-1-methylethyl]amino}-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.759873
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.4281654
• LogD (pH = 7.4): 4.4379654
• Log P: 4.438275
• Molar Refractivity: 141.9217 cm^3
• Polarizability: 53.650337 Å^3
• Polar Surface Area: 103.71 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 5.54
• LOG S: -6.66
• Polar Surface Area: 103.71 Å^2
• Rotatable Bonds: 9