(E)-N'-{6-benzyl-3-cyano-4H,5H,6H,7H-thieno[2,3-c]pyridin-2-yl}-N,N-dimethylmethanimidamide

• ChemBase编号: 41536
• 分子式: C18H20N4S
• 平均质量: 324.4432
• 单一同位素质量: 324.14086766
• SMILES: c1(c(sc2c1CCN(C2)Cc1ccccc1)/N=C/N(C)C)C#N
• Canonical SMILES: N#Cc1c(/N=C/N(C)C)sc2c1CCN(C2)Cc1ccccc1
• InChI: InChI=1S/C18H20N4S/c1-21(2)13-20-18-16(10-19)15-8-9-22(12-17(15)23-18)11-14-6-4-3-5-7-14/h3-7,13H,8-9,11-12H2,1-2H3/b20-13+
• InChIKey: RUBBMRULCUDNQP-DEDYPNTBSA-N

名称和登记号

名称

• IUPAC标准名: (E)-N'-{6-benzyl-3-cyano-4H,5H,6H,7H-thieno[2,3-c]pyridin-2-yl}-N,N-dimethylmethanimidamide
• IUPAC传统名: (E)-N'-{6-benzyl-3-cyano-4H,5H,7H-thieno[2,3-c]pyridin-2-yl}-N,N-dimethylmethanimidamide
• 别名: N'-(6-benzyl-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-N,N-dimethyliminoformamide; N'-(6-Benzyl-3-cyano-4,5,6,7-tetrahydrothieno-[2,3-c]pyridin-2-yl)-N,N-dimethyliminoformamide

登记号

• MDL号: MFCD11553021
• PubChem SID: 162046299
• PubChem CID: 45588212

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.44928473
• LogD (pH = 7.4): 2.831207
• Log P: 3.2202556
• 摩尔折射率: 97.1487 cm^3
• 极化性: 35.870434 Å^3
• 极化表面积: 42.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%