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

• ChemBase编号: 570728
• 分子式: C13H15F3N6S
• 平均质量: 344.3586096
• 单一同位素质量: 344.10310017
• SMILES: c1(sc(nn1)N1CCN(Cc2c(nccc2)N)CC1)C(F)(F)F
• Canonical SMILES: Nc1ncccc1CN1CCN(CC1)c1nnc(s1)C(F)(F)F
• InChI: InChI=1S/C13H15F3N6S/c14-13(15,16)11-19-20-12(23-11)22-6-4-21(5-7-22)8-9-2-1-3-18-10(9)17/h1-3H,4-8H2,(H2,17,18)
• InChIKey: IHZYIIJGZDEBTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0063587
• LogD (pH = 7.4): 1.8875843
• Log P: 1.915431
• 摩尔折射率: 84.2617 cm^3
• 极化性: 29.512976 Å^3
• 极化表面积: 71.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.74
• LOG S: -1.33
• 极化表面积: 71.17 Å^2
• 可自由旋转的化学键: 4