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

• ChemBase编号: 706036
• 分子式: C12H14F3N7S
• 平均质量: 345.3466696
• 单一同位素质量: 345.09834914
• SMILES: c1(sc(nn1)N1CCN(c2nc(ncc2C)N)CC1)C(F)(F)F
• Canonical SMILES: Nc1ncc(c(n1)N1CCN(CC1)c1nnc(s1)C(F)(F)F)C
• InChI: InChI=1S/C12H14F3N7S/c1-7-6-17-10(16)18-8(7)21-2-4-22(5-3-21)11-20-19-9(23-11)12(13,14)15/h6H,2-5H2,1H3,(H2,16,17,18)
• InChIKey: MVPMQDHSDJATKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.6213
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.337742
• LogD (pH = 7.4): 2.407637
• Log P: 2.5684476
• 摩尔折射率: 83.956 cm^3
• 极化性: 28.31054 Å^3
• 极化表面积: 84.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.94
• 极化表面积: 84.06 Å^2
• 可自由旋转的化学键: 3