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

• ChemBase ID: 504790
• Molecular Formular: C24H28N6O4
• Molecular Mass: 464.51692
• Monoisotopic Mass: 464.21720341
• SMILES: c1(n(c2c(c1NC(=O)c1occc1)cc(NCc1cn(nc1)C)cn2)CCC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCC(C)C)c2c(c1NC(=O)c1ccco1)cc(cn2)NCc1cnn(c1)C
• InChI: InChI=1S/C24H28N6O4/c1-15(2)7-8-30-21(24(32)33-4)20(28-23(31)19-6-5-9-34-19)18-10-17(13-26-22(18)30)25-11-16-12-27-29(3)14-16/h5-6,9-10,12-15,25H,7-8,11H2,1-4H3,(H,28,31)
• InChIKey: HLVWYSCFNVIXHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.551036
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.3989694
• LogD (pH = 7.4): 3.4069788
• Log P: 3.4071124
• Molar Refractivity: 141.7961 cm^3
• Polarizability: 48.187626 Å^3
• Polar Surface Area: 116.21 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 3.79
• LOG S: -7.07
• Polar Surface Area: 116.21 Å^2
• Rotatable Bonds: 8