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

• ChemBase ID: 368399
• Molecular Formular: C24H30N4O4
• Molecular Mass: 438.5194
• Monoisotopic Mass: 438.22670546
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NC(C)C)NC(=O)COC)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c(C(=O)OC)n(c2c1cc(cn2)NC(C)C)CCCc1ccccc1
• InChI: InChI=1S/C24H30N4O4/c1-16(2)26-18-13-19-21(27-20(29)15-31-3)22(24(30)32-4)28(23(19)25-14-18)12-8-11-17-9-6-5-7-10-17/h5-7,9-10,13-14,16,26H,8,11-12,15H2,1-4H3,(H,27,29)
• InChIKey: ZAZBZQDRNPBOLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.759874
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.7752676
• LogD (pH = 7.4): 3.786082
• Log P: 3.7864046
• Molar Refractivity: 126.3859 cm^3
• Polarizability: 47.447525 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.55
• LOG S: -6.51
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 8