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

• ChemBase编号: 236301
• 分子式: C13H12ClN3OS
• 平均质量: 293.77188
• 单一同位素质量: 293.0389607
• SMILES: c12c(nc(n(c1=O)CC#N)CCl)sc1c2CCCC1
• Canonical SMILES: N#CCn1c(CCl)nc2c(c1=O)c1CCCCc1s2
• InChI: InChI=1S/C13H12ClN3OS/c14-7-10-16-12-11(13(18)17(10)6-5-15)8-3-1-2-4-9(8)19-12/h1-4,6-7H2
• InChIKey: WLEJEKHXZLCEPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(chloromethyl)-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-4-yl]acetonitrile
• IUPAC传统名: 2-[5-(chloromethyl)-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-4-yl]acetonitrile
• 别名: [2-(chloromethyl)-4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl]acetonitrile

登记号

• MDL号: MFCD04631689
• PubChem SID: 164292211
• PubChem CID: 2410804

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6015205
• LogD (pH = 7.4): 2.601524
• Log P: 2.601524
• 摩尔折射率: 75.7897 cm^3
• 极化性: 27.446327 Å^3
• 极化表面积: 56.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.999

产品相关信息

• 纯度: 95%