2-chloro-1-(4-{thieno[2,3-d]pyrimidin-4-yl}piperazin-1-yl)ethan-1-one

• ChemBase编号: 81722
• 分子式: C12H13ClN4OS
• 平均质量: 296.77582
• 单一同位素质量: 296.04985974
• SMILES: N1(c2ncnc3c2ccs3)CCN(CC1)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1CCN(CC1)c1ncnc2c1ccs2
• InChI: InChI=1S/C12H13ClN4OS/c13-7-10(18)16-2-4-17(5-3-16)11-9-1-6-19-12(9)15-8-14-11/h1,6,8H,2-5,7H2
• InChIKey: SENZJNNRBQJAJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-1-(4-{thieno[2,3-d]pyrimidin-4-yl}piperazin-1-yl)ethan-1-one
• IUPAC传统名: 2-chloro-1-(4-{thieno[2,3-d]pyrimidin-4-yl}piperazin-1-yl)ethanone
• 别名: 2-chloro-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazino)-1-ethanone

登记号

• MDL号: MFCD01313743
• PubChem SID: 162068841
• PubChem CID: 2777674

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5960137
• LogD (pH = 7.4): 1.6069403
• Log P: 1.6070814
• 摩尔折射率: 75.8316 cm^3
• 极化性: 28.621225 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true