3-({[2-(ethylamino)pyrimidin-5-yl]methyl}(methyl)amino)-1λ6-thiolane-1,1-dione

• ChemBase编号: 514685
• 分子式: C12H20N4O2S
• 平均质量: 284.3778
• 单一同位素质量: 284.1306969
• SMILES: S1(=O)(=O)CC(N(Cc2cnc(nc2)NCC)C)CC1
• Canonical SMILES: CCNc1ncc(cn1)CN(C1CCS(=O)(=O)C1)C
• InChI: InChI=1S/C12H20N4O2S/c1-3-13-12-14-6-10(7-15-12)8-16(2)11-4-5-19(17,18)9-11/h6-7,11H,3-5,8-9H2,1-2H3,(H,13,14,15)
• InChIKey: PRPYBQYRVSNKQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-(ethylamino)pyrimidin-5-yl]methyl}(methyl)amino)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-({[2-(ethylamino)pyrimidin-5-yl]methyl}(methyl)amino)-1λ^6-thiolane-1,1-dione
• 别名: 5-{[(1,1-dioxidotetrahydro-3-thienyl)(methyl)amino]methyl}-N-ethylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.007002
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3322059
• LogD (pH = 7.4): -0.73700434
• Log P: -0.7204121
• 摩尔折射率: 76.7044 cm^3
• 极化性: 29.409458 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.53
• LOG S: 0.19
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5