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

• ChemBase ID: 392022
• Molecular Formular: C27H34N4O4
• Molecular Mass: 478.58326
• Monoisotopic Mass: 478.25800559
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NC1CCCCCC1)cn2)CCc1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)C)c2c(n1CCc1ccc(cc1)OC)ncc(c2)NC1CCCCCC1
• InChI: InChI=1S/C27H34N4O4/c1-18(32)29-24-23-16-21(30-20-8-6-4-5-7-9-20)17-28-26(23)31(25(24)27(33)35-3)15-14-19-10-12-22(34-2)13-11-19/h10-13,16-17,20,30H,4-9,14-15H2,1-3H3,(H,29,32)
• InChIKey: KQTFLJMLLHAQDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(cycloheptylamino)-3-acetamido-1-[2-(4-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-(cycloheptylamino)-3-acetamido-1-[2-(4-methoxyphenyl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 3-(acetylamino)-5-(cycloheptylamino)-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): 4.818488
• LogD (pH = 7.4): 4.828576
• Log P: 4.8287425
• Molar Refractivity: 138.2425 cm^3
• Polarizability: 52.223392 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: 6.19
• LOG S: -7.41
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 7