5-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]methyl}-4,6-dimethylpyrimidin-2-amine

• ChemBase编号: 777843
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: c1(n(ncn1)c1cc2c(OCCO2)cc1)Cc1c(nc(nc1C)N)C
• Canonical SMILES: Nc1nc(C)c(c(n1)C)Cc1ncnn1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H18N6O2/c1-10-13(11(2)22-17(18)21-10)8-16-19-9-20-23(16)12-3-4-14-15(7-12)25-6-5-24-14/h3-4,7,9H,5-6,8H2,1-2H3,(H2,18,21,22)
• InChIKey: NHQBPANBQUCBGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]methyl}-4,6-dimethylpyrimidin-2-amine
• IUPAC传统名: 5-{[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]methyl}-4,6-dimethylpyrimidin-2-amine
• 别名: 5-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]methyl}-4,6-dimethylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.058235
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.93933856
• LogD (pH = 7.4): 1.0308676
• Log P: 1.0321718
• 摩尔折射率: 94.2075 cm^3
• 极化性: 35.077747 Å^3
• 极化表面积: 100.97 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: 6
• 质子供体: 1
• Log P: 1.5
• LOG S: -2.95
• 极化表面积: 100.97 Å^2
• 可自由旋转的化学键: 3