2-{11-methyl-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl}acetonitrile

• ChemBase编号: 229212
• 分子式: C13H13N3OS
• 平均质量: 259.32682
• 单一同位素质量: 259.07793305
• SMILES: c12c(nc([nH]c1=O)CC#N)sc1c2CCC(C1)C
• Canonical SMILES: N#CCc1nc2sc3c(c2c(=O)[nH]1)CCC(C3)C
• InChI: InChI=1S/C13H13N3OS/c1-7-2-3-8-9(6-7)18-13-11(8)12(17)15-10(16-13)4-5-14/h7H,2-4,6H2,1H3,(H,15,16,17)
• InChIKey: DTZPAZOQQCABIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{11-methyl-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-5-yl}acetonitrile
• IUPAC传统名: 2-{11-methyl-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-5-yl}acetonitrile
• 别名: (7-Methyl-4-oxo-3,4,5,6,7,8-hexahydro-benzo[4,5]thieno[2,3-d]pyrimidin-2-yl)-acetonitrile

登记号

• MDL号: MFCD03966877
• PubChem SID: 164285122
• PubChem CID: 5013611

理论计算性质

• Acid pKa: 9.190426
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.541655
• LogD (pH = 7.4): 2.5354445
• Log P: 2.5417686
• 摩尔折射率: 70.9479 cm^3
• 极化性: 25.55568 Å^3
• 极化表面积: 65.25 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: 266 - 268°C
• 疏水性(logP): 1.637

产品相关信息

• 纯度: 95%