3-{[6-ethyl-2-(piperidin-1-yl)pyrimidin-4-yl]amino}-1λ6-thiolane-1,1-dione

• ChemBase编号: 567843
• 分子式: C15H24N4O2S
• 平均质量: 324.44166
• 单一同位素质量: 324.16199703
• SMILES: S1(=O)(=O)CC(Nc2nc(nc(c2)CC)N2CCCCC2)CC1
• Canonical SMILES: CCc1cc(NC2CCS(=O)(=O)C2)nc(n1)N1CCCCC1
• InChI: InChI=1S/C15H24N4O2S/c1-2-12-10-14(16-13-6-9-22(20,21)11-13)18-15(17-12)19-7-4-3-5-8-19/h10,13H,2-9,11H2,1H3,(H,16,17,18)
• InChIKey: LSUCFHRZLXGLGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[6-ethyl-2-(piperidin-1-yl)pyrimidin-4-yl]amino}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{[6-ethyl-2-(piperidin-1-yl)pyrimidin-4-yl]amino}-1λ^6-thiolane-1,1-dione
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-6-ethyl-2-piperidin-1-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.4090691
• LogD (pH = 7.4): 0.85199434
• Log P: 1.3661567
• 摩尔折射率: 89.5156 cm^3
• 极化性: 33.740253 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.51
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4