4-{4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}pyrimidine

• ChemBase编号: 477195
• 分子式: C11H11F3N6S
• 平均质量: 316.3054496
• 单一同位素质量: 316.07180004
• SMILES: c1(sc(nn1)N1CCN(c2ncncc2)CC1)C(F)(F)F
• Canonical SMILES: FC(c1nnc(s1)N1CCN(CC1)c1ccncn1)(F)F
• InChI: InChI=1S/C11H11F3N6S/c12-11(13,14)9-17-18-10(21-9)20-5-3-19(4-6-20)8-1-2-15-7-16-8/h1-2,7H,3-6H2
• InChIKey: NRVRZFUVSFDYRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}pyrimidine
• IUPAC传统名: 4-{4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}pyrimidine
• 别名: 4-{4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}pyrimidine

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 0.37
• LOG S: -2.32
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4

JChem

• LogD (pH = 5.5): 2.019807
• LogD (pH = 7.4): 2.202212
• Log P: 2.205166
• 摩尔折射率: 74.2684 cm^3
• 极化性: 25.407541 Å^3
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0