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

• ChemBase ID: 351772
• Molecular Formular: C27H28N4O4
• Molecular Mass: 472.53562
• Monoisotopic Mass: 472.2110554
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NCc1ccccc1)cn2)CCc1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)C)c2c(n1CCc1ccc(cc1)OC)ncc(c2)NCc1ccccc1
• InChI: InChI=1S/C27H28N4O4/c1-18(32)30-24-23-15-21(28-16-20-7-5-4-6-8-20)17-29-26(23)31(25(24)27(33)35-3)14-13-19-9-11-22(34-2)12-10-19/h4-12,15,17,28H,13-14,16H2,1-3H3,(H,30,32)
• InChIKey: XTLXPSVFOBUCFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(benzylamino)-3-acetamido-1-[2-(4-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-(benzylamino)-3-acetamido-1-[2-(4-methoxyphenyl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 3-(acetylamino)-5-(benzylamino)-1-[2-(4-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.46703
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.3009505
• LogD (pH = 7.4): 4.3092337
• Log P: 4.3093762
• Molar Refractivity: 137.2399 cm^3
• Polarizability: 51.492443 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: 5.04
• LOG S: -7.25
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 8