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

• ChemBase ID: 555717
• Molecular Formular: C25H30N4O5
• Molecular Mass: 466.5295
• Monoisotopic Mass: 466.22162008
• SMILES: c1(n(c2c(c1NC(=O)COC)cc(NC1CCC1)cn2)CCc1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c(C(=O)OC)n(c2c1cc(cn2)NC1CCC1)CCc1ccc(cc1)OC
• InChI: InChI=1S/C25H30N4O5/c1-32-15-21(30)28-22-20-13-18(27-17-5-4-6-17)14-26-24(20)29(23(22)25(31)34-3)12-11-16-7-9-19(33-2)10-8-16/h7-10,13-14,17,27H,4-6,11-12,15H2,1-3H3,(H,28,30)
• InChIKey: MOTOZSLOAGZFMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(cyclobutylamino)-3-(2-methoxyacetamido)-1-[2-(4-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-(cyclobutylamino)-3-(2-methoxyacetamido)-1-[2-(4-methoxyphenyl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-(cyclobutylamino)-3-[(methoxyacetyl)amino]-1-[2-(4-methoxyphenyl)ethyl]-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): 3.3107092
• LogD (pH = 7.4): 3.3206043
• Log P: 3.3209147
• Molar Refractivity: 130.8929 cm^3
• Polarizability: 49.250095 Å^3
• Polar Surface Area: 103.71 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 4.16
• LOG S: -6.14
• Polar Surface Area: 103.71 Å^2
• Rotatable Bonds: 8