5,6-dimethyl-2-(piperazin-1-ylmethyl)-3H,4H-thieno[2,3-d]pyrimidin-4-one dihydrochloride

• ChemBase编号: 246641
• 分子式: C13H20Cl2N4OS
• 平均质量: 351.2951
• 单一同位素质量: 350.07348764
• SMILES: c12c(c(=O)[nH]c(n1)CN1CCNCC1)c(c(s2)C)C.Cl.Cl
• Canonical SMILES: O=c1[nH]c(CN2CCNCC2)nc2c1c(C)c(s2)C.Cl.Cl
• InChI: InChI=1S/C13H18N4OS.2ClH/c1-8-9(2)19-13-11(8)12(18)15-10(16-13)7-17-5-3-14-4-6-17;;/h14H,3-7H2,1-2H3,(H,15,16,18);2*1H
• InChIKey: NCOYFVKILWOWSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-2-(piperazin-1-ylmethyl)-3H,4H-thieno[2,3-d]pyrimidin-4-one dihydrochloride
• IUPAC传统名: 5,6-dimethyl-2-(piperazin-1-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one dihydrochloride
• 别名: 5,6-dimethyl-2-(piperazin-1-ylmethyl)thieno[2,3-d]pyrimidin-4(3H)-one dihydrochloride

登记号

• MDL号: MFCD08447200
• PubChem SID: 164302551
• PubChem CID: 17570940

理论计算性质

• Acid pKa: 9.552822
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8738706
• LogD (pH = 7.4): -0.5452676
• Log P: 0.6867492
• 摩尔折射率: 77.9375 cm^3
• 极化性: 28.735815 Å^3
• 极化表面积: 56.73 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 220 - 222°C
• 疏水性(logP): 0.805

产品相关信息

• 纯度: 95%
• 成盐信息: 2HCl