2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-methyl-N-[1-(pyrimidin-4-yl)ethyl]acetamide

• ChemBase编号: 689953
• 分子式: C14H18N4OS2
• 平均质量: 322.44892
• 单一同位素质量: 322.09220322
• SMILES: C(=O)(N(C(c1ncncc1)C)C)Cc1nc(sc1)SCC
• Canonical SMILES: CCSc1scc(n1)CC(=O)N(C(c1ccncn1)C)C
• InChI: InChI=1S/C14H18N4OS2/c1-4-20-14-17-11(8-21-14)7-13(19)18(3)10(2)12-5-6-15-9-16-12/h5-6,8-10H,4,7H2,1-3H3
• InChIKey: BAJVFQUEFNQLSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-methyl-N-[1-(pyrimidin-4-yl)ethyl]acetamide
• IUPAC传统名: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-methyl-N-[1-(pyrimidin-4-yl)ethyl]acetamide
• 别名: 2-[2-(ethylthio)-1,3-thiazol-4-yl]-N-methyl-N-(1-pyrimidin-4-ylethyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3127034
• LogD (pH = 7.4): 2.3127422
• Log P: 2.3127427
• 摩尔折射率: 86.0962 cm^3
• 极化性: 33.10507 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.54
• LOG S: -2.01
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 6