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

• ChemBase编号: 313893
• 分子式: C14H17F3N6S
• 平均质量: 358.3851896
• 单一同位素质量: 358.11875023
• SMILES: c1(sc(nn1)N1CCN(Cc2nc(ncc2)CC)CC1)C(F)(F)F
• Canonical SMILES: CCc1nccc(n1)CN1CCN(CC1)c1nnc(s1)C(F)(F)F
• InChI: InChI=1S/C14H17F3N6S/c1-2-11-18-4-3-10(19-11)9-22-5-7-23(8-6-22)13-21-20-12(24-13)14(15,16)17/h3-4H,2,5-9H2,1H3
• InChIKey: GRNNCQXCRZRQAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4273925
• LogD (pH = 7.4): 2.6051092
• Log P: 2.6079185
• 摩尔折射率: 86.7981 cm^3
• 极化性: 31.079214 Å^3
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.61
• LOG S: -1.33
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 5