methyl 3-acetamido-1-[2-(4-methoxyphenyl)ethyl]-5-{[(2E)-2-methylbut-2-en-1-yl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 344179
• Molecular Formular: C25H30N4O4
• Molecular Mass: 450.5301
• Monoisotopic Mass: 450.22670546
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NC/C(=C/C)/C)cn2)CCc1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)C)c2c(n1CCc1ccc(cc1)OC)ncc(c2)NC/C(=C/C)/C
• InChI: InChI=1S/C25H30N4O4/c1-6-16(2)14-26-19-13-21-22(28-17(3)30)23(25(31)33-5)29(24(21)27-15-19)12-11-18-7-9-20(32-4)10-8-18/h6-10,13,15,26H,11-12,14H2,1-5H3,(H,28,30)/b16-6+
• InChIKey: SJUUHYSQKHEICV-OMCISZLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-acetamido-1-[2-(4-methoxyphenyl)ethyl]-5-{[(2E)-2-methylbut-2-en-1-yl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-acetamido-1-[2-(4-methoxyphenyl)ethyl]-5-{[(2E)-2-methylbut-2-en-1-yl]amino}pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 3-(acetylamino)-1-[2-(4-methoxyphenyl)ethyl]-5-{[(2E)-2-methyl-2-buten-1-yl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.467031
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.9371936
• LogD (pH = 7.4): 3.9459999
• Log P: 3.9461493
• Molar Refractivity: 131.7455 cm^3
• Polarizability: 49.026794 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 5.3
• LOG S: -6.98
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 8