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

• ChemBase ID: 398642
• Molecular Formular: C28H31N5O3
• Molecular Mass: 485.57744
• Monoisotopic Mass: 485.24268988
• SMILES: c1(c(c2c(n1CC(C)C)ncc(c2)NCc1c(ccc(c1)C)C)NC(=O)c1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC(C)C)c2c(c1NC(=O)c1cccnc1)cc(cn2)NCc1cc(C)ccc1C
• InChI: InChI=1S/C28H31N5O3/c1-17(2)16-33-25(28(35)36-5)24(32-27(34)20-7-6-10-29-13-20)23-12-22(15-31-26(23)33)30-14-21-11-18(3)8-9-19(21)4/h6-13,15,17,30H,14,16H2,1-5H3,(H,32,34)
• InChIKey: JIJTURSGPWOOKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 5.64
• LOG S: -7.86
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 7

JChem

• H Donor: 2
• LogD (pH = 5.5): 5.3492894
• LogD (pH = 7.4): 5.361404
• Log P: 5.3615613
• Molar Refractivity: 143.7493 cm^3
• Polarizability: 53.50191 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false
• Acid pKa: 12.950907
• H Acceptors: 5