12-(chloromethyl)-8-methyl-5-thia-1,8,10,11-tetraazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one

• ChemBase编号: 258318
• 分子式: C9H7ClN4OS
• 平均质量: 254.69608
• 单一同位素质量: 254.00290954
• SMILES: c12n(c3c(c(=O)n1C)scc3)c(nn2)CCl
• Canonical SMILES: ClCc1nnc2n1c1ccsc1c(=O)n2C
• InChI: InChI=1S/C9H7ClN4OS/c1-13-8(15)7-5(2-3-16-7)14-6(4-10)11-12-9(13)14/h2-3H,4H2,1H3
• InChIKey: ZEGCMFALRZMWBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 12-(chloromethyl)-8-methyl-5-thia-1,8,10,11-tetraazatricyclo[7.3.0.0^2,^6]dodeca-2(6),3,9,11-tetraen-7-one
• IUPAC传统名: 12-(chloromethyl)-8-methyl-5-thia-1,8,10,11-tetraazatricyclo[7.3.0.0^2,^6]dodeca-2(6),3,9,11-tetraen-7-one
• 别名: 1-(chloromethyl)-4-methylthieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one

登记号

• MDL号: MFCD11839770
• PubChem SID: 164314228
• PubChem CID: 39870504

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3265999
• LogD (pH = 7.4): 0.3266
• Log P: 0.3266
• 摩尔折射率: 72.3711 cm^3
• 极化性: 23.124975 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 244 - 246°C
• 疏水性(logP): 0.018

产品相关信息

• 纯度: 95%