基本情報
- 標準SMILES
CCN1c2ncc(CCc3ccncc3)cc2C(=O)N(C)c2ccc(C#N)nc21- InChIKey
VDSWAYVUYIUVIN-UHFFFAOYSA-N- 分子式
- C22H20N6O
- 平均分子量
- 384.4 g/mol
名称と識別子
- 優先名称
- 2-Ethyl-9-methyl-10-oxo-13-[2-(pyridin-4-yl)ethyl]-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carbonitrile
- IUPAC
- 2-ethyl-9-methyl-10-oxo-13-(2-pyridin-4-ylethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonitrile
名称と別名
BDBM2095CHEMBL101998SCHEMBL6958186VDSWAYVUYIUVIN-UHFFFAOYSA-N2,8-substituted dipyridodiazepinone 3811-ethyl-5-methyl-6-oxo-8-[2-(4-pyridyl)ethyl]dipyrido[[?],[?]][1,4]diazepine-2-carbonitrile2-Cyano-5,11-dihydro-11-ethyl-8-[2-(4-pyridyl)ethyl]-5-methyl -6H-dipyrido-[3,2-b:2',3'-e][1,4]diazepin-6-one2-ethyl-9-methyl-10-oxo-13-[2-(pyridin-4-yl)ethyl]-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carbonitrile5,11-Dihydro-2-cyano-11-ethyl-5-methyl-8-[2-(pyrid-4-yl)ethyl]-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one
データベース識別子
- PubChem CID
- 470747
- ChEMBL
CHEMBL101998- Nikkaji
- J992.940A
物性
構造計算による物性
- XLogP
- 2.8
- 極性表面積
- 86 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 6
- 回転可能結合数
- 4
- 重原子数
- 29
- 形式電荷
- 0
- 複雑度
- 626
関連反応
2 件
化合物ノート
読み込み中…