methyl 5-({[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}amino)-3-(2-methoxyacetamido)-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 474953
• Molecular Formular: C25H28N4O5
• Molecular Mass: 464.51362
• Monoisotopic Mass: 464.20597002
• SMILES: c1(c(c2c(n1C)ncc(c2)NCc1ccc(C#CC(O)(C)C)cc1)NC(=O)COC)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c2cc(NCc3ccc(cc3)C#CC(O)(C)C)cnc2n(c1C(=O)OC)C
• InChI: InChI=1S/C25H28N4O5/c1-25(2,32)11-10-16-6-8-17(9-7-16)13-26-18-12-19-21(28-20(30)15-33-4)22(24(31)34-5)29(3)23(19)27-14-18/h6-9,12,14,26,32H,13,15H2,1-5H3,(H,28,30)
• InChIKey: OHHJNHOINGUCII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-({[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}amino)-3-(2-methoxyacetamido)-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-({[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}amino)-3-(2-methoxyacetamido)-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-{[4-(3-hydroxy-3-methyl-1-butyn-1-yl)benzyl]amino}-3-[(methoxyacetyl)amino]-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.76197
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.674353
• LogD (pH = 7.4): 2.6831424
• Log P: 2.6834376
• Molar Refractivity: 129.3673 cm^3
• Polarizability: 48.88821 Å^3
• Polar Surface Area: 114.71 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: 2.2
• LOG S: -7.34
• Polar Surface Area: 114.71 Å^2
• Rotatable Bonds: 8