基本情報
- 標準SMILES
CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4ccccc4C(F)(F)F)CC3)nc21- InChIKey
ZGGMATOKRDGWJQ-UHFFFAOYSA-N- 分子式
- C22H21F3N6O3S
- 平均分子量
- 506.5 g/mol
- 単同位体質量
- 506.13479421
名称と識別子
- 優先名称
- 8-Ethyl-5-oxo-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxylic acid
- IUPAC
- 8-ethyl-5-oxo-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxylic acid
名称と別名
SR-010007768288-ethyl-5-oxo-2-(4-((2-(trifluoromethyl)phenyl)carbamothioyl)piperazin-1-yl)-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylic acid8-ethyl-5-oxo-2-(4-{[2-(trifluoromethyl)phenyl]carbamothioyl}piperazin-1-yl)-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylic acidMLS000777924CHEMBL570105SCHEMBL1812426HMS2758O24STK769480AKOS0017428708-ethyl-5-oxo-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxylic acidSMR000414318SR-01000776828-2
名称をさらに表示
SR-01000776828-32-(4-{[(2-Trifluoromethylphenyl)amino]carbonothioyl}-1-piperazinyl)-8-ethyl-5-oxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylic Acid8-ETHYL-5-OXO-2-(4-{[2-(TRIFLUOROMETHYL)PHENYL]CARBAMOTHIOYL}PIPERAZIN-1-YL)-5H,8H-PYRIDO[2,3-D]PYRIMIDINE-6-CARBOXYLIC ACID8-Ethyl-5-oxo-2-[4-(2-trifluoromethyl-phenylthiocarbamoyl)-piperazin-1-yl]-5,8-dihydro-pyrido[2,3-d]pyri midine-6-carboxylic acid
データベース識別子
- PubChem CID
- 1045135
- ChEMBL
CHEMBL570105
物性
構造計算による物性
- XLogP
- 2.9
- 極性表面積
- 134 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 11
- 回転可能結合数
- 4
- 重原子数
- 35
- 形式電荷
- 0
- 複雑度
- 864
関連反応
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