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

• ChemBase编号: 571498
• 分子式: C15H19F3N6OS
• 平均质量: 388.4111696
• 单一同位素质量: 388.12931492
• SMILES: c1(sc(nn1)N1CCN(Cc2cnc(nc2)CCOC)CC1)C(F)(F)F
• Canonical SMILES: COCCc1ncc(cn1)CN1CCN(CC1)c1nnc(s1)C(F)(F)F
• InChI: InChI=1S/C15H19F3N6OS/c1-25-7-2-12-19-8-11(9-20-12)10-23-3-5-24(6-4-23)14-22-21-13(26-14)15(16,17)18/h8-9H,2-7,10H2,1H3
• InChIKey: PJAFTZZXBCZGMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethyl)-5-({4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}methyl)pyrimidine
• IUPAC传统名: 2-(2-methoxyethyl)-5-({4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}methyl)pyrimidine
• 别名: 2-(2-methoxyethyl)-5-({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: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.300249
• LogD (pH = 7.4): 1.7508353
• Log P: 1.7610486
• 摩尔折射率: 93.8462 cm^3
• 极化性: 33.656376 Å^3
• 极化表面积: 67.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.09
• LOG S: -2.41
• 极化表面积: 67.27 Å^2
• 可自由旋转的化学键: 7