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

• ChemBase编号: 817274
• 分子式: C11H12F3N5S2
• 平均质量: 335.3716896
• 单一同位素质量: 335.04862207
• SMILES: s1c(nnc1C)SCCCNc1nc(C(F)(F)F)ncc1
• Canonical SMILES: Cc1nnc(s1)SCCCNc1ccnc(n1)C(F)(F)F
• InChI: InChI=1S/C11H12F3N5S2/c1-7-18-19-10(21-7)20-6-2-4-15-8-3-5-16-9(17-8)11(12,13)14/h3,5H,2,4,6H2,1H3,(H,15,16,17)
• InChIKey: BKOTUFQXGCYLAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.637818
• LogD (pH = 7.4): 2.6378775
• Log P: 2.6378782
• 摩尔折射率: 79.8719 cm^3
• 极化性: 27.897131 Å^3
• 极化表面积: 63.59 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: 4
• 质子供体: 1
• Log P: 1.59
• LOG S: -2.91
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 7