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

• ChemBase ID: 431161
• Molecular Formular: C19H28N4O4
• Molecular Mass: 376.45002
• Monoisotopic Mass: 376.2110554
• SMILES: c1(c(c2c(n1C)ncc(c2)NCC(CC)CC)NC(=O)COC)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c2cc(NCC(CC)CC)cnc2n(c1C(=O)OC)C
• InChI: InChI=1S/C19H28N4O4/c1-6-12(7-2)9-20-13-8-14-16(22-15(24)11-26-4)17(19(25)27-5)23(3)18(14)21-10-13/h8,10,12,20H,6-7,9,11H2,1-5H3,(H,22,24)
• InChIKey: IFHBZGSBHGHRHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 3.75
• LOG S: -5.16
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 2

JChem

• Molar Refractivity: 106.1961 cm^3
• Polarizability: 39.789616 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true
• Acid pKa: 10.762468
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6758423
• LogD (pH = 7.4): 2.6884146
• Log P: 2.688759