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

• ChemBase编号: 230849
• 分子式: C17H13F3N2OS2
• 平均质量: 382.4231296
• 单一同位素质量: 382.04213971
• SMILES: n1(c(nc2c(c1=O)c1c(s2)CCCC1)S)c1c(C(F)(F)F)cccc1
• Canonical SMILES: Sc1nc2sc3c(c2c(=O)n1c1ccccc1C(F)(F)F)CCCC3
• InChI: InChI=1S/C17H13F3N2OS2/c18-17(19,20)10-6-2-3-7-11(10)22-15(23)13-9-5-1-4-8-12(9)25-14(13)21-16(22)24/h2-3,6-7H,1,4-5,8H2,(H,21,24)
• InChIKey: XXHPMHNJMMKMRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-sulfanyl-4-[2-(trifluoromethyl)phenyl]-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-sulfanyl-4-[2-(trifluoromethyl)phenyl]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 2-Mercapto-3-(2-trifluoromethyl-phenyl)-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one

登记号

• MDL号: MFCD03950775
• PubChem SID: 164286759
• PubChem CID: 2396448

理论计算性质

• Acid pKa: 5.674062
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.849254
• LogD (pH = 7.4): 5.0008087
• Log P: 6.0509663
• 摩尔折射率: 94.9922 cm^3
• 极化性: 34.149334 Å^3
• 极化表面积: 32.67 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 5.045

产品相关信息

• 纯度: 95%