11-methyl-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 247919
• 分子式: C10H11N3OS
• 平均质量: 221.27884
• 单一同位素质量: 221.06228299
• SMILES: c12c(c3c(s1)CC(CC3)C)c(=O)[nH]nn2
• Canonical SMILES: CC1CCc2c(C1)sc1c2c(=O)[nH]nn1
• InChI: InChI=1S/C10H11N3OS/c1-5-2-3-6-7(4-5)15-10-8(6)9(14)11-13-12-10/h5H,2-4H2,1H3,(H,11,12,14)
• InChIKey: VYAIMKYQYSEKME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-methyl-8-thia-4,5,6-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 11-methyl-8-thia-4,5,6-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 7-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d][1,2,3]triazin-4(3H)-one

登记号

• MDL号: MFCD03621856
• PubChem SID: 164303829
• PubChem CID: 2792869

理论计算性质

• Acid pKa: 10.743911
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6071327
• LogD (pH = 7.4): 3.6069605
• Log P: 3.6071348
• 摩尔折射率: 61.4157 cm^3
• 极化性: 21.18214 Å^3
• 极化表面积: 53.82 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.575

产品相关信息

• 纯度: 95%