2-[2-(chloromethyl)-4-oxo-5-phenyl-3H,4H-thieno[2,3-d]pyrimidin-3-yl]acetonitrile

• ChemBase编号: 236326
• 分子式: C15H10ClN3OS
• 平均质量: 315.7774
• 单一同位素质量: 315.02331064
• SMILES: c12c(nc(n(c1=O)CC#N)CCl)scc2c1ccccc1
• Canonical SMILES: N#CCn1c(CCl)nc2c(c1=O)c(cs2)c1ccccc1
• InChI: InChI=1S/C15H10ClN3OS/c16-8-12-18-14-13(15(20)19(12)7-6-17)11(9-21-14)10-4-2-1-3-5-10/h1-5,9H,7-8H2
• InChIKey: VPEDMXKXYJDQPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(chloromethyl)-4-oxo-5-phenyl-3H,4H-thieno[2,3-d]pyrimidin-3-yl]acetonitrile
• IUPAC传统名: 2-[2-(chloromethyl)-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl]acetonitrile
• 别名: [2-(chloromethyl)-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3(4H)-yl]acetonitrile

登记号

• MDL号: MFCD04635880
• PubChem SID: 164292236
• PubChem CID: 2452225

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6640544
• LogD (pH = 7.4): 2.6640558
• Log P: 2.6640558
• 摩尔折射率: 83.5056 cm^3
• 极化性: 31.808645 Å^3
• 极化表面积: 56.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.315

产品相关信息

• 纯度: 95%