4-chloro-5,6-dimethyl-2-(trifluoromethyl)thieno[2,3-d]pyrimidine

• ChemBase编号: 256653
• 分子式: C9H6ClF3N2S
• 平均质量: 266.6705496
• 单一同位素质量: 265.98923154
• SMILES: c12c(c(nc(n1)C(F)(F)F)Cl)c(c(s2)C)C
• Canonical SMILES: Clc1nc(nc2c1c(C)c(s2)C)C(F)(F)F
• InChI: InChI=1S/C9H6ClF3N2S/c1-3-4(2)16-7-5(3)6(10)14-8(15-7)9(11,12)13/h1-2H3
• InChIKey: BXMHFOQXVLEVMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-5,6-dimethyl-2-(trifluoromethyl)thieno[2,3-d]pyrimidine
• IUPAC传统名: 4-chloro-5,6-dimethyl-2-(trifluoromethyl)thieno[2,3-d]pyrimidine
• 别名: 4-chloro-5,6-dimethyl-2-(trifluoromethyl)thieno[2,3-d]pyrimidine

登记号

• MDL号: MFCD11858216
• PubChem SID: 164312563
• PubChem CID: 39869173

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.8634315
• LogD (pH = 7.4): 4.8634315
• Log P: 4.8634315
• 摩尔折射率: 57.6132 cm^3
• 极化性: 20.889175 Å^3
• 极化表面积: 25.78 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

• 疏水性(logP): 3.387

产品相关信息

• 纯度: 95%