5-[4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carbonyl]-2,2-dimethylthiomorpholin-3-one

• ChemBase编号: 341244
• 分子式: C17H25N5O2S
• 平均质量: 363.4777
• 单一同位素质量: 363.17289607
• SMILES: c1(N2CCN(C(=O)C3NC(=O)C(SC3)(C)C)CC2)nc(cc(n1)C)C
• Canonical SMILES: O=C(C1CSC(C(=O)N1)(C)C)N1CCN(CC1)c1nc(C)cc(n1)C
• InChI: InChI=1S/C17H25N5O2S/c1-11-9-12(2)19-16(18-11)22-7-5-21(6-8-22)14(23)13-10-25-17(3,4)15(24)20-13/h9,13H,5-8,10H2,1-4H3,(H,20,24)
• InChIKey: YVBAWCHGGWUUNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carbonyl]-2,2-dimethylthiomorpholin-3-one
• IUPAC传统名: 5-[4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carbonyl]-2,2-dimethylthiomorpholin-3-one
• 别名: 5-{[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]carbonyl}-2,2-dimethylthiomorpholin-3-one

理论计算性质

JChem

• Acid pKa: 10.609567
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.35240895
• LogD (pH = 7.4): 0.46204636
• Log P: 0.46388704
• 摩尔折射率: 99.0716 cm^3
• 极化性: 37.530663 Å^3
• 极化表面积: 78.43 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: 1
• Log P: 0.85
• LOG S: -2.58
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 2