methyl 5-(cyclohexylamino)-3-(furan-3-amido)-1-(2-methylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 366757
• Molecular Formular: C24H30N4O4
• Molecular Mass: 438.5194
• Monoisotopic Mass: 438.22670546
• SMILES: c1(c(c2c(n1CC(C)C)ncc(c2)NC1CCCCC1)NC(=O)c1cocc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC(C)C)c2c(c1NC(=O)c1ccoc1)cc(cn2)NC1CCCCC1
• InChI: InChI=1S/C24H30N4O4/c1-15(2)13-28-21(24(30)31-3)20(27-23(29)16-9-10-32-14-16)19-11-18(12-25-22(19)28)26-17-7-5-4-6-8-17/h9-12,14-15,17,26H,4-8,13H2,1-3H3,(H,27,29)
• InChIKey: VMOWFMQEWHBSQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(cyclohexylamino)-3-(furan-3-amido)-1-(2-methylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-(cyclohexylamino)-3-(furan-3-amido)-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-(cyclohexylamino)-3-(3-furoylamino)-1-isobutyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.134519
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.7572503
• LogD (pH = 7.4): 4.767296
• Log P: 4.7674336
• Molar Refractivity: 124.7388 cm^3
• Polarizability: 46.641914 Å^3
• Polar Surface Area: 98.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 5.73
• LOG S: -6.44
• Polar Surface Area: 98.39 Å^2
• Rotatable Bonds: 6