4-chloro-5,6-dimethyl-2-({[3-(trifluoromethyl)phenyl]sulfanyl}methyl)thieno[2,3-d]pyrimidine

• ChemBase编号: 234018
• 分子式: C16H12ClF3N2S2
• 平均质量: 388.8580896
• 单一同位素质量: 388.00825273
• SMILES: c12c(sc(c2C)C)nc(nc1Cl)CSc1cc(C(F)(F)F)ccc1
• Canonical SMILES: Clc1nc(CSc2cccc(c2)C(F)(F)F)nc2c1c(C)c(s2)C
• InChI: InChI=1S/C16H12ClF3N2S2/c1-8-9(2)24-15-13(8)14(17)21-12(22-15)7-23-11-5-3-4-10(6-11)16(18,19)20/h3-6H,7H2,1-2H3
• InChIKey: IJJMZIQEQKWYBB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD06660705
• PubChem SID: 164289928
• PubChem CID: 3866839

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 6.674667
• LogD (pH = 7.4): 6.674667
• Log P: 6.6746674
• 摩尔折射率: 94.9821 cm^3
• 极化性: 35.10146 Å^3
• 极化表面积: 25.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 5.673

产品相关信息

• 纯度: 95%