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

• ChemBase编号: 232087
• 分子式: C19H19FN2OS2
• 平均质量: 374.4953632
• 单一同位素质量: 374.09228346
• SMILES: c12c(nc(n(c1=O)CCc1ccc(F)cc1)S)sc1c2CCC(C1)C
• Canonical SMILES: CC1CCc2c(C1)sc1c2c(=O)n(c(n1)S)CCc1ccc(cc1)F
• InChI: InChI=1S/C19H19FN2OS2/c1-11-2-7-14-15(10-11)25-17-16(14)18(23)22(19(24)21-17)9-8-12-3-5-13(20)6-4-12/h3-6,11H,2,7-10H2,1H3,(H,21,24)
• InChIKey: SIVBMMMSNCBXFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-fluorophenyl)ethyl]-11-methyl-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-[2-(4-fluorophenyl)ethyl]-11-methyl-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-[2-(4-Fluoro-phenyl)-ethyl]-2-mercapto-7-methyl-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one

登记号

• MDL号: MFCD03988226
• PubChem SID: 164287997
• PubChem CID: 3732005

理论计算性质

• Acid pKa: 6.351734
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.906258
• LogD (pH = 7.4): 5.129439
• Log P: 5.958015
• 摩尔折射率: 103.3735 cm^3
• 极化性: 38.02259 Å^3
• 极化表面积: 32.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 5.472

产品相关信息

• 纯度: 95%