4-(6-methyl-2-propylpyrimidin-4-yl)-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 398709
• 分子式: C12H19N3O2S
• 平均质量: 269.36316
• 单一同位素质量: 269.11979786
• SMILES: S1(=O)(=O)CCN(c2nc(nc(c2)C)CCC)CC1
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C12H19N3O2S/c1-3-4-11-13-10(2)9-12(14-11)15-5-7-18(16,17)8-6-15/h9H,3-8H2,1-2H3
• InChIKey: ARZDOSWSIMTBDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-methyl-2-propylpyrimidin-4-yl)-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-(6-methyl-2-propylpyrimidin-4-yl)-1λ^6-thiomorpholine-1,1-dione
• 别名: 4-(6-methyl-2-propylpyrimidin-4-yl)thiomorpholine 1,1-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.11011292
• LogD (pH = 7.4): 1.2194307
• Log P: 1.3656927
• 摩尔折射率: 71.51 cm^3
• 极化性: 27.728228 Å^3
• 极化表面积: 63.16 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: 0
• Log P: 1.34
• LOG S: -2.31
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 3