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

• ChemBase ID: 519759
• Molecular Formular: C26H32N4O4
• Molecular Mass: 464.55668
• Monoisotopic Mass: 464.24235552
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NC1CCCCC1)cn2)CCc1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)C)c2c(n1CCc1ccc(cc1)OC)ncc(c2)NC1CCCCC1
• InChI: InChI=1S/C26H32N4O4/c1-17(31)28-23-22-15-20(29-19-7-5-4-6-8-19)16-27-25(22)30(24(23)26(32)34-3)14-13-18-9-11-21(33-2)12-10-18/h9-12,15-16,19,29H,4-8,13-14H2,1-3H3,(H,28,31)
• InChIKey: KMXKXGNCHXSACP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.467034
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.3739195
• LogD (pH = 7.4): 4.3840075
• Log P: 4.384174
• Molar Refractivity: 133.6415 cm^3
• Polarizability: 50.38322 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 5.63
• LOG S: -7.14
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 7