C-H Aminoalkylation of 5-Membered Heterocycles: Influence of Descriptors, Data Set Size, and Data Quality on the Predictiveness of Machine Learning Models and Expansion of the Substrate Space Beyond 1,3-Azoles.

• Tác giả: Marion H Emmert, Stephanie Felten, Cyndi Qixin He
• Ngôn ngữ: eng
• Ký hiệu phân loại: 271.6 *Passionists and Redemptorists
• Thông tin xuất bản: United States : The Journal of organic chemistry , 2025
• Bộ sưu tập: NCBI
• ID: 219590

Tóm tắt

We report a general C-H aminoalkylation of 5-membered heterocycles through a combined machine learning/experimental workflow. Our work describes previously unknown C-H functionalization reactivity and creates a predictive machine learning (ML) model through iterative refinement over 6 rounds of active learning. The initial model established with 1,3-azoles predicts the reactivities of