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

• ChemBase编号: 469738
• 分子式: C16H26N4O2S
• 平均质量: 338.46824
• 单一同位素质量: 338.17764709
• SMILES: c1(nc(cc(n1)CC)NC1CCS(=O)(=O)CC1)N1CCCCC1
• Canonical SMILES: CCc1cc(NC2CCS(=O)(=O)CC2)nc(n1)N1CCCCC1
• InChI: InChI=1S/C16H26N4O2S/c1-2-13-12-15(17-14-6-10-23(21,22)11-7-14)19-16(18-13)20-8-4-3-5-9-20/h12,14H,2-11H2,1H3,(H,17,18,19)
• InChIKey: ZPISHOMFMSJBRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[6-ethyl-2-(piperidin-1-yl)pyrimidin-4-yl]amino}-1λ^6-thiane-1,1-dione
• IUPAC传统名: 4-{[6-ethyl-2-(piperidin-1-yl)pyrimidin-4-yl]amino}-1λ^6-thiane-1,1-dione
• 别名: N-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-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): -0.2761293
• LogD (pH = 7.4): 1.0387688
• Log P: 1.4261165
• 摩尔折射率: 94.7946 cm^3
• 极化性: 35.576015 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: 1.88
• LOG S: -3.27
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4