methyl 3-(2-methoxyacetamido)-1-(3-phenylpropyl)-5-[(1,3-thiazol-2-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 521552
• Molecular Formular: C25H27N5O4S
• Molecular Mass: 493.57798
• Monoisotopic Mass: 493.17837537
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NCc1nccs1)NC(=O)COC)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c(C(=O)OC)n(c2c1cc(NCc1nccs1)cn2)CCCc1ccccc1
• InChI: InChI=1S/C25H27N5O4S/c1-33-16-20(31)29-22-19-13-18(27-15-21-26-10-12-35-21)14-28-24(19)30(23(22)25(32)34-2)11-6-9-17-7-4-3-5-8-17/h3-5,7-8,10,12-14,27H,6,9,11,15-16H2,1-2H3,(H,29,31)
• InChIKey: CQDWBSVVZFDVLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-methoxyacetamido)-1-(3-phenylpropyl)-5-[(1,3-thiazol-2-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-(2-methoxyacetamido)-1-(3-phenylpropyl)-5-[(1,3-thiazol-2-ylmethyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 3-[(methoxyacetyl)amino]-1-(3-phenylpropyl)-5-[(1,3-thiazol-2-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.759862
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.4635012
• LogD (pH = 7.4): 3.4691982
• Log P: 3.4694538
• Molar Refractivity: 136.3665 cm^3
• Polarizability: 51.15982 Å^3
• Polar Surface Area: 107.37 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 3.5
• LOG S: -6.9
• Polar Surface Area: 107.37 Å^2
• Rotatable Bonds: 10