4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 707610
• 分子式: C15H17N3O3S
• 平均质量: 319.37878
• 单一同位素质量: 319.09906242
• SMILES: S1(=O)(=O)CCN(c2nc(c3c(O)cccc3)nc(c2)C)CC1
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1O)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C15H17N3O3S/c1-11-10-14(18-6-8-22(20,21)9-7-18)17-15(16-11)12-4-2-3-5-13(12)19/h2-5,10,19H,6-9H2,1H3
• InChIKey: JPZRBOITBSSZDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-1λ^6-thiomorpholine-1,1-dione
• 别名: 2-[4-(1,1-dioxidothiomorpholin-4-yl)-6-methylpyrimidin-2-yl]phenol

理论计算性质

JChem

• Acid pKa: 7.3644276
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4317771
• LogD (pH = 7.4): 1.4788796
• Log P: 1.6346345
• 摩尔折射率: 95.0497 cm^3
• 极化性: 33.145447 Å^3
• 极化表面积: 83.39 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: 5
• 质子供体: 1
• Log P: 0.98
• LOG S: -0.51
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 2