基本情報
- 標準SMILES
CC(=O)O.COc1cc(OCCO)c(F)c(C(Nc2ccc(C(=N)N)cc2)c2nc(OCOC(=O)C(C)(C)C(=O)OCC(C)(C)C)n(-c3ncccn3)n2)c1- InChIKey
JDGXFMHLWRSDNV-UHFFFAOYSA-N- 分子式
- C36H45FN8O10
- 平均分子量
- 768.8 g/mol
名称と識別子
- 優先名称
- 2,2-dimethylmalonic acid 5-{(4-carbamimidoylphenylamino)-[2-fluoro-3-(2-hydroxyethoxy)-5-metho xyphenyl]methyl}-2-pyrimidin-2-yl-2H-[1,2,4]triazol-3-yloxymethyl ester 2,2-dimethylpropyl ester acetate
- IUPAC
- acetic acid;1-O-[[5-[(4-carbamimidoylanilino)-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxymethyl] 3-O-(2,2-dimethylpropyl) 2,2-dimethylpropanedioate
名称と別名
SCHEMBL14716244JDGXFMHLWRSDNV-UHFFFAOYSA-N2,2-dimethylmalonic acid 5-{(4-carbamimidoylphenylamino)-[2-fluoro-3-(2-hydroxyethoxy)-5-metho xyphenyl]methyl}-2-pyrimidin-2-yl-2H-[1,2,4]triazol-3-yloxymethyl ester 2,2-dimethylpropyl ester acetate2,2-dimethylmalonic acid 5-{(4-carbamimidoylphenylamino)-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl}-2-pyrimidin-2-yl-2H-[1,2,4]triazol-3-yloxymethyl ester 2,2-dimethylpropyl ester acetate
データベース識別子
- PubChem CID
- 86677394
物性
構造計算による物性
- 極性表面積
- 256 Ų
- 水素結合供与体数
- 5
- 水素結合受容体数
- 17
- 回転可能結合数
- 19
- 重原子数
- 55
- 形式電荷
- 0
- 複雑度
- 1,170
関連反応
3 件
化合物ノート
読み込み中…