5-(3-Hydroxypropylsulfanyl)-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione
基本情報
- CAS
216685-07-3- 標準SMILES
CC(C)Cn1c(=O)n(C)c(=O)c2c(SCCCO)c(Cc3cccc4ccccc34)sc21- InChIKey
SJZYZYMKFRJDEE-UHFFFAOYSA-N- 分子式
- C25H28N2O3S2
- 平均分子量
- 468.6 g/mol
- 単同位体質量
- 468.15413511
名称と識別子
- 優先名称
- 5-(3-Hydroxypropylsulfanyl)-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione
- IUPAC
- 5-(3-hydroxypropylsulfanyl)-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione
- 英語名
- AR-C117977
- 分子式
- C25H28N2O3S2
- 分子量
- 468.63
名称と別名
AR-C117977216685-07-35-(3-hydroxypropylsulfanyl)-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione5-[(3-Hydroxypropyl)thio]-3-methyl-1-(2-methylpropyl)-6-(1-naphthalenylmethyl)thieno[2,3-d]pyrimidine-2,4(1H,3H)-dioneSJZYZYMKFRJDEE-UHFFFAOYSA-N5-((3-hydroxypropyl)thio)-1-isobutyl-3-methyl-6-(naphthalen-1-ylmethyl)thieno[2,3-d]pyrimidine-2,4(1H,3H)-dioneKinome_3743CHEMBL205526orb1739627SCHEMBL5864939SCHEMBL29411933BDBM22001
名称をさらに表示
AR-C-117977AR-C 117977Thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione, 5-[(3-hydroxypropyl)thio]-3-methyl-1-(2-methylpropyl)-6-(1-naphthalenylmethyl)-
DTXSID401352214GLXC-05299RIA68507PD082632CS-0063514T69853Thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione, 35- [(3-Hydroxypropyl)thio]-3-methyl-1-(2-methylpropyl)-6-(1-naphthalenylmethyl)thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione
物性
構造計算による物性
- XLogP
- 5.5
- 極性表面積
- 114 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 5
- 回転可能結合数
- 8
- 重原子数
- 32
- 形式電荷
- 0
- 複雑度
- 676
物理化学的性質
- 融点
- 130 · 130-131 °C(Solv: ethyl acetate (141-78-6); hexane (110-54-3))
- 沸点
- 658.1 · 658.1±65.0 °C(Predicted)
- 比重(密度)
- 1.33 · 1.33±0.1 g/cm3(Predicted)
- 酸解離定数(Pka)
- 14.83 · 14.83±0.10(Predicted)
関連反応
7 件
化合物ノート
読み込み中…