2-methyl-7-(piperazin-1-ylmethyl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

• ChemBase编号: 123758
• 分子式: C11H15N5OS
• 平均质量: 265.3347
• 单一同位素质量: 265.09973113
• SMILES: n12c(sc(n2)C)nc(cc1=O)CN1CCNCC1
• Canonical SMILES: Cc1nn2c(s1)nc(cc2=O)CN1CCNCC1
• InChI: InChI=1S/C11H15N5OS/c1-8-14-16-10(17)6-9(13-11(16)18-8)7-15-4-2-12-3-5-15/h6,12H,2-5,7H2,1H3
• InChIKey: GPDPYFMSFZGESH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-7-(piperazin-1-ylmethyl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
• IUPAC传统名: 2-methyl-7-(piperazin-1-ylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
• 别名: 2-methyl-7-(piperazin-1-ylmethyl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

登记号

• PubChem SID: 162218111
• PubChem CID: 17608186

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0174806
• LogD (pH = 7.4): -1.7045412
• Log P: 0.09991643
• 摩尔折射率: 72.3879 cm^3
• 极化性: 27.404886 Å^3
• 极化表面积: 60.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true