3-[(4,6-dimethylpyrimidin-2-yl)methyl]-1λ6-thiane-1,1-dione

• ChemBase编号: 354402
• 分子式: C12H18N2O2S
• 平均质量: 254.34852
• 单一同位素质量: 254.10889883
• SMILES: S1(=O)(=O)CC(Cc2nc(cc(n2)C)C)CCC1
• Canonical SMILES: Cc1cc(C)nc(n1)CC1CCCS(=O)(=O)C1
• InChI: InChI=1S/C12H18N2O2S/c1-9-6-10(2)14-12(13-9)7-11-4-3-5-17(15,16)8-11/h6,11H,3-5,7-8H2,1-2H3
• InChIKey: DNLIGWUGLUYJCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4,6-dimethylpyrimidin-2-yl)methyl]-1λ^6-thiane-1,1-dione
• IUPAC传统名: 3-[(4,6-dimethylpyrimidin-2-yl)methyl]-1λ^6-thiane-1,1-dione
• 别名: 2-[(1,1-dioxidotetrahydro-2H-thiopyran-3-yl)methyl]-4,6-dimethylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.52894336
• LogD (pH = 7.4): 0.5297438
• Log P: 0.529754
• 摩尔折射率: 67.133 cm^3
• 极化性: 26.577732 Å^3
• 极化表面积: 59.92 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: 0.25
• LOG S: -1.27
• 极化表面积: 59.92 Å^2
• 可自由旋转的化学键: 2