5-(piperazin-1-ylmethyl)-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 254707
• 分子式: C15H20N4OS
• 平均质量: 304.4105
• 单一同位素质量: 304.13578228
• SMILES: c12c(c(=O)[nH]c(n1)CN1CCNCC1)c1c(s2)CCCC1
• Canonical SMILES: O=c1[nH]c(CN2CCNCC2)nc2c1c1CCCCc1s2
• InChI: InChI=1S/C15H20N4OS/c20-14-13-10-3-1-2-4-11(10)21-15(13)18-12(17-14)9-19-7-5-16-6-8-19/h16H,1-9H2,(H,17,18,20)
• InChIKey: XRSPTKVDSRUVCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(piperazin-1-ylmethyl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 5-(piperazin-1-ylmethyl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 2-(piperazin-1-ylmethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

登记号

• MDL号: MFCD03443329
• PubChem SID: 164310617
• PubChem CID: 857625

理论计算性质

• Acid pKa: 9.548571
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4482362
• LogD (pH = 7.4): -0.119479895
• Log P: 1.1103461
• 摩尔折射率: 85.2603 cm^3
• 极化性: 31.686102 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

• 疏水性(logP): 1.429

产品相关信息

• 纯度: 95%