methyl 3-(furan-2-amido)-5-{[(2-methyl-1H-imidazol-4-yl)methyl]amino}-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 470805
• Molecular Formular: C24H28N6O4
• Molecular Mass: 464.51692
• Monoisotopic Mass: 464.21720341
• SMILES: c1(n(c2c(c1NC(=O)c1occc1)cc(NCc1nc([nH]c1)C)cn2)CCC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCC(C)C)c2c(c1NC(=O)c1ccco1)cc(cn2)NCc1c[nH]c(n1)C
• InChI: InChI=1S/C24H28N6O4/c1-14(2)7-8-30-21(24(32)33-4)20(29-23(31)19-6-5-9-34-19)18-10-16(11-27-22(18)30)26-13-17-12-25-15(3)28-17/h5-6,9-12,14,26H,7-8,13H2,1-4H3,(H,25,28)(H,29,31)
• InChIKey: RCKZLSHNKDWQOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(furan-2-amido)-5-{[(2-methyl-1H-imidazol-4-yl)methyl]amino}-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-(furan-2-amido)-5-{[(2-methyl-1H-imidazol-4-yl)methyl]amino}-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 3-(2-furoylamino)-1-(3-methylbutyl)-5-{[(2-methyl-1H-imidazol-4-yl)methyl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.545354
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.9254053
• LogD (pH = 7.4): 2.9677732
• Log P: 3.065319
• Molar Refractivity: 129.766 cm^3
• Polarizability: 48.197605 Å^3
• Polar Surface Area: 127.07 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 3.78
• LOG S: -6.98
• Polar Surface Area: 127.07 Å^2
• Rotatable Bonds: 8