methyl 3-(2-methoxyacetamido)-1-[2-(4-methoxyphenyl)ethyl]-5-[(thian-4-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 559531
• Molecular Formular: C26H32N4O5S
• Molecular Mass: 512.62108
• Monoisotopic Mass: 512.20934114
• SMILES: c1(n(c2c(c1NC(=O)COC)cc(NC1CCSCC1)cn2)CCc1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c(C(=O)OC)n(c2c1cc(cn2)NC1CCSCC1)CCc1ccc(cc1)OC
• InChI: InChI=1S/C26H32N4O5S/c1-33-16-22(31)29-23-21-14-19(28-18-9-12-36-13-10-18)15-27-25(21)30(24(23)26(32)35-3)11-8-17-4-6-20(34-2)7-5-17/h4-7,14-15,18,28H,8-13,16H2,1-3H3,(H,29,31)
• InChIKey: WZDWMWLYEZVEAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-methoxyacetamido)-1-[2-(4-methoxyphenyl)ethyl]-5-[(thian-4-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-(2-methoxyacetamido)-1-[2-(4-methoxyphenyl)ethyl]-5-(thian-4-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 3-[(methoxyacetyl)amino]-1-[2-(4-methoxyphenyl)ethyl]-5-(tetrahydro-2H-thiopyran-4-ylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.75967
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.2534459
• LogD (pH = 7.4): 3.263134
• Log P: 3.2634418
• Molar Refractivity: 143.5338 cm^3
• Polarizability: 54.15273 Å^3
• Polar Surface Area: 103.71 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 3.93
• LOG S: -6.79
• Polar Surface Area: 103.71 Å^2
• Rotatable Bonds: 8