4-(5-ethyl-2-methylpyrimidin-4-yl)-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 602041
• 分子式: C11H17N3O2S
• 平均质量: 255.33658
• 单一同位素质量: 255.1041478
• SMILES: S1(=O)(=O)CCN(c2nc(ncc2CC)C)CC1
• Canonical SMILES: CCc1cnc(nc1N1CCS(=O)(=O)CC1)C
• InChI: InChI=1S/C11H17N3O2S/c1-3-10-8-12-9(2)13-11(10)14-4-6-17(15,16)7-5-14/h8H,3-7H2,1-2H3
• InChIKey: WVXVUVYVQMZJAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-ethyl-2-methylpyrimidin-4-yl)-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-(5-ethyl-2-methylpyrimidin-4-yl)-1λ^6-thiomorpholine-1,1-dione
• 别名: 4-(5-ethyl-2-methylpyrimidin-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): 0.19952385
• LogD (pH = 7.4): 0.98480976
• Log P: 1.0158018
• 摩尔折射率: 67.3328 cm^3
• 极化性: 25.897287 Å^3
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.81
• LOG S: -1.75
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 2