6-(methylsulfanyl)-15-thia-2,4,5,7-tetraazatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),2,5,10(14)-tetraen-8-one

• ChemBase编号: 125028
• 分子式: C11H10N4OS2
• 平均质量: 278.3533
• 单一同位素质量: 278.02960296
• SMILES: n12c(nc3c(c1=O)c1c(s3)CCC1)[nH]nc2SC
• Canonical SMILES: CSc1n[nH]c2n1c(=O)c1c(n2)sc2c1CCC2
• InChI: InChI=1S/C11H10N4OS2/c1-17-11-14-13-10-12-8-7(9(16)15(10)11)5-3-2-4-6(5)18-8/h2-4H2,1H3,(H,12,13)
• InChIKey: KVNMAPGOOVFEEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(methylsulfanyl)-15-thia-2,4,5,7-tetraazatetracyclo[7.6.0.0^3,^7.0^1^0,^1^4]pentadeca-1(9),2,5,10(14)-tetraen-8-one
• IUPAC传统名: 6-(methylsulfanyl)-15-thia-2,4,5,7-tetraazatetracyclo[7.6.0.0^3,^7.0^1^0,^1^4]pentadeca-1(9),2,5,10(14)-tetraen-8-one
• 别名: 3-(methylthio)-7,8-dihydro-1H-cyclopenta[4,5]thieno[2,3-d][1,2,4]triazolo[4,3-a]pyrimidin-5(6H)-one

登记号

• PubChem SID: 162219381
• PubChem CID: 56723835

理论计算性质

• Acid pKa: 10.247607
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4644783
• LogD (pH = 7.4): 3.463924
• Log P: 3.4644873
• 摩尔折射率: 83.7088 cm^3
• 极化性: 26.30493 Å^3
• 极化表面积: 57.06 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true