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

• ChemBase ID: 551391
• Molecular Formular: C25H32N4O5
• Molecular Mass: 468.54538
• Monoisotopic Mass: 468.23727014
• SMILES: c1(n(c2c(c1NC(=O)COC)cc(NCC(C)C)cn2)CCc1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c(C(=O)OC)n(c2c1cc(NCC(C)C)cn2)CCc1ccc(cc1)OC
• InChI: InChI=1S/C25H32N4O5/c1-16(2)13-26-18-12-20-22(28-21(30)15-32-3)23(25(31)34-5)29(24(20)27-14-18)11-10-17-6-8-19(33-4)9-7-17/h6-9,12,14,16,26H,10-11,13,15H2,1-5H3,(H,28,30)
• InChIKey: XHLZLYMTEFMGST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.759682
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.6430764
• LogD (pH = 7.4): 3.6547508
• Log P: 3.6550848
• Molar Refractivity: 132.8249 cm^3
• Polarizability: 49.97296 Å^3
• Polar Surface Area: 103.71 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 4.71
• LOG S: -6.25
• Polar Surface Area: 103.71 Å^2
• Rotatable Bonds: 8