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

• ChemBase ID: 858685
• Molecular Formular: C24H30N4O4
• Molecular Mass: 438.5194
• Monoisotopic Mass: 438.22670546
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NCCC)NC(=O)COC)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c(C(=O)OC)n(c2c1cc(NCCC)cn2)CCCc1ccccc1
• InChI: InChI=1S/C24H30N4O4/c1-4-12-25-18-14-19-21(27-20(29)16-31-2)22(24(30)32-3)28(23(19)26-15-18)13-8-11-17-9-6-5-7-10-17/h5-7,9-10,14-15,25H,4,8,11-13,16H2,1-3H3,(H,27,29)
• InChIKey: NIIVEXNMPYWBFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.759885
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.8798096
• LogD (pH = 7.4): 3.8920112
• Log P: 3.8923519
• Molar Refractivity: 126.4911 cm^3
• Polarizability: 47.4476 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.77
• LOG S: -6.52
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 8