4-{[6-(dimethylamino)pyridin-3-yl]methyl}-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 865945
• 分子式: C12H19N3O2S
• 平均质量: 269.36316
• 单一同位素质量: 269.11979786
• SMILES: S1(=O)(=O)CCN(Cc2cnc(N(C)C)cc2)CC1
• Canonical SMILES: CN(c1ccc(cn1)CN1CCS(=O)(=O)CC1)C
• InChI: InChI=1S/C12H19N3O2S/c1-14(2)12-4-3-11(9-13-12)10-15-5-7-18(16,17)8-6-15/h3-4,9H,5-8,10H2,1-2H3
• InChIKey: BRJJFCPOGLJBFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[6-(dimethylamino)pyridin-3-yl]methyl}-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-{[6-(dimethylamino)pyridin-3-yl]methyl}-1λ^6-thiomorpholine-1,1-dione
• 别名: 5-[(1,1-dioxidothiomorpholin-4-yl)methyl]-N,N-dimethylpyridin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.10573564
• LogD (pH = 7.4): 0.057259936
• Log P: 0.05982835
• 摩尔折射率: 72.7877 cm^3
• 极化性: 28.439964 Å^3
• 极化表面积: 53.51 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: -0.3
• LOG S: 0.1
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3