methyl 5-[(4-hydroxy-4-methylpentan-2-yl)amino]-3-(4-methoxybenzamido)-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 385838
• Molecular Formular: C24H30N4O5
• Molecular Mass: 454.5188
• Monoisotopic Mass: 454.22162008
• SMILES: c1(c(c2c(n1C)ncc(c2)NC(CC(O)(C)C)C)NC(=O)c1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1c2cc(cnc2n(c1C(=O)OC)C)NC(CC(O)(C)C)C
• InChI: InChI=1S/C24H30N4O5/c1-14(12-24(2,3)31)26-16-11-18-19(20(23(30)33-6)28(4)21(18)25-13-16)27-22(29)15-7-9-17(32-5)10-8-15/h7-11,13-14,26,31H,12H2,1-6H3,(H,27,29)
• InChIKey: QXXOIIQUFISEPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[(4-hydroxy-4-methylpentan-2-yl)amino]-3-(4-methoxybenzamido)-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-[(4-hydroxy-4-methylpentan-2-yl)amino]-3-(4-methoxybenzamido)-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-[(3-hydroxy-1,3-dimethylbutyl)amino]-3-[(4-methoxybenzoyl)amino]-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.769233
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.8984628
• LogD (pH = 7.4): 2.9093862
• Log P: 2.9095278
• Molar Refractivity: 128.5637 cm^3
• Polarizability: 48.11584 Å^3
• Polar Surface Area: 114.71 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 3.77
• LOG S: -6.27
• Polar Surface Area: 114.71 Å^2
• Rotatable Bonds: 7