methyl 5-{[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}-1-(2-methylpropyl)-3-(2-phenylacetamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 566205
• Molecular Formular: C27H32N6O3
• Molecular Mass: 488.58138
• Monoisotopic Mass: 488.25358891
• SMILES: c1(n(c2c(c1NC(=O)Cc1ccccc1)cc(NCc1c(n(nc1)C)C)cn2)CC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC(C)C)c2c(c1NC(=O)Cc1ccccc1)cc(cn2)NCc1cnn(c1C)C
• InChI: InChI=1S/C27H32N6O3/c1-17(2)16-33-25(27(35)36-5)24(31-23(34)11-19-9-7-6-8-10-19)22-12-21(15-29-26(22)33)28-13-20-14-30-32(4)18(20)3/h6-10,12,14-15,17,28H,11,13,16H2,1-5H3,(H,31,34)
• InChIKey: GLOFTFLSMYPIBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}-1-(2-methylpropyl)-3-(2-phenylacetamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-{[(1,5-dimethylpyrazol-4-yl)methyl]amino}-1-(2-methylpropyl)-3-(2-phenylacetamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-{[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}-1-isobutyl-3-[(phenylacetyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.271817
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.151656
• LogD (pH = 7.4): 4.1598163
• Log P: 4.1599774
• Molar Refractivity: 153.9283 cm^3
• Polarizability: 53.06772 Å^3
• Polar Surface Area: 103.07 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 4.36
• LOG S: -8.09
• Polar Surface Area: 103.07 Å^2
• Rotatable Bonds: 8