N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-6-methoxypyrimidin-4-amine

• ChemBase编号: 712412
• 分子式: C12H18N6OS
• 平均质量: 294.37592
• 单一同位素质量: 294.12628023
• SMILES: n1(c(nnc1C)SCCNc1ncnc(c1)OC)CC
• Canonical SMILES: COc1ncnc(c1)NCCSc1nnc(n1CC)C
• InChI: InChI=1S/C12H18N6OS/c1-4-18-9(2)16-17-12(18)20-6-5-13-10-7-11(19-3)15-8-14-10/h7-8H,4-6H2,1-3H3,(H,13,14,15)
• InChIKey: SMFCUGIKHVFGPX-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}-6-methoxypyrimidin-4-amine
• IUPAC传统名: N-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-6-methoxypyrimidin-4-amine
• 别名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-6-methoxypyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.264936
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.93909335
• LogD (pH = 7.4): 1.0315691
• Log P: 1.032887
• 摩尔折射率: 83.7877 cm^3
• 极化性: 29.886602 Å^3
• 极化表面积: 77.75 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: 5
• 质子供体: 1
• Log P: 1.56
• LOG S: -2.68
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 7