4-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 703670
• 分子式: C12H19N3O2S
• 平均质量: 269.36316
• 单一同位素质量: 269.11979786
• SMILES: S1(=O)(=O)CCN(Cc2nc(ncc2)C(C)C)CC1
• Canonical SMILES: CC(c1nccc(n1)CN1CCS(=O)(=O)CC1)C
• InChI: InChI=1S/C12H19N3O2S/c1-10(2)12-13-4-3-11(14-12)9-15-5-7-18(16,17)8-6-15/h3-4,10H,5-9H2,1-2H3
• InChIKey: BHPMVTSWGLMSCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-[(2-isopropylpyrimidin-4-yl)methyl]-1λ^6-thiomorpholine-1,1-dione
• 别名: 4-[(2-isopropylpyrimidin-4-yl)methyl]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): 0.5436169
• LogD (pH = 7.4): 0.5436982
• Log P: 0.54369926
• 摩尔折射率: 70.1704 cm^3
• 极化性: 28.181385 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: 5
• 质子供体: 0
• Log P: -0.88
• LOG S: 0.57
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 3