methyl 5-{[(2,5-dimethylphenyl)methyl]amino}-3-(furan-3-amido)-1-(2-methylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 549635
• Molecular Formular: C27H30N4O4
• Molecular Mass: 474.5515
• Monoisotopic Mass: 474.22670546
• SMILES: c1(c(c2c(n1CC(C)C)ncc(c2)NCc1c(ccc(c1)C)C)NC(=O)c1cocc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC(C)C)c2c(c1NC(=O)c1ccoc1)cc(cn2)NCc1cc(C)ccc1C
• InChI: InChI=1S/C27H30N4O4/c1-16(2)14-31-24(27(33)34-5)23(30-26(32)19-8-9-35-15-19)22-11-21(13-29-25(22)31)28-12-20-10-17(3)6-7-18(20)4/h6-11,13,15-16,28H,12,14H2,1-5H3,(H,30,32)
• InChIKey: JGLVVRCUUJFKAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.1344
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.711142
• LogD (pH = 7.4): 5.719365
• Log P: 5.719479
• Molar Refractivity: 138.4196 cm^3
• Polarizability: 51.270794 Å^3
• Polar Surface Area: 98.39 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 6.1
• LOG S: -7.59
• Polar Surface Area: 98.39 Å^2
• Rotatable Bonds: 7