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

• ChemBase ID: 390154
• Molecular Formular: C26H32N4O5
• Molecular Mass: 480.55608
• Monoisotopic Mass: 480.23727014
• SMILES: c1(n(c2c(c1NC(=O)COC)cc(NC1CCCC1)cn2)CCc1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c(C(=O)OC)n(c2c1cc(cn2)NC1CCCC1)CCc1ccc(cc1)OC
• InChI: InChI=1S/C26H32N4O5/c1-33-16-22(31)29-23-21-14-19(28-18-6-4-5-7-18)15-27-25(21)30(24(23)26(32)35-3)13-12-17-8-10-20(34-2)11-9-17/h8-11,14-15,18,28H,4-7,12-13,16H2,1-3H3,(H,29,31)
• InChIKey: KWMSUWVRFLSJFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(cyclopentylamino)-3-(2-methoxyacetamido)-1-[2-(4-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-(cyclopentylamino)-3-(2-methoxyacetamido)-1-[2-(4-methoxyphenyl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-(cyclopentylamino)-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): 3.7552776
• LogD (pH = 7.4): 3.765173
• Log P: 3.7654834
• Molar Refractivity: 135.4939 cm^3
• Polarizability: 51.087715 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: 4.72
• LOG S: -6.5
• Polar Surface Area: 103.71 Å^2
• Rotatable Bonds: 8