N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-5-methanesulfonyl-2-methylpyrimidin-4-amine

• ChemBase编号: 865927
• 分子式: C13H20N6O2S2
• 平均质量: 356.4669
• 单一同位素质量: 356.10891591
• SMILES: n1(c(nnc1C)SCCNc1c(S(=O)(=O)C)cnc(n1)C)CC
• Canonical SMILES: CCn1c(SCCNc2nc(C)ncc2S(=O)(=O)C)nnc1C
• InChI: InChI=1S/C13H20N6O2S2/c1-5-19-10(3)17-18-13(19)22-7-6-14-12-11(23(4,20)21)8-15-9(2)16-12/h8H,5-7H2,1-4H3,(H,14,15,16)
• InChIKey: UGYAFSHRJRTXHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-5-methanesulfonyl-2-methylpyrimidin-4-amine
• IUPAC传统名: N-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-5-methanesulfonyl-2-methylpyrimidin-4-amine
• 别名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-2-methyl-5-(methylsulfonyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.50342
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.028814267
• LogD (pH = 7.4): 0.029560184
• Log P: 0.029569702
• 摩尔折射率: 95.639 cm^3
• 极化性: 35.16424 Å^3
• 极化表面积: 102.66 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: 1
• Log P: 1.5
• LOG S: -3.6
• 极化表面积: 102.66 Å^2
• 可自由旋转的化学键: 7