3-[4-(5-acetyl-4-methylpyrimidin-2-yl)piperazin-1-yl]-1λ6-thiolane-1,1-dione

• ChemBase编号: 367039
• 分子式: C15H22N4O3S
• 平均质量: 338.42518
• 单一同位素质量: 338.14126158
• SMILES: S1(=O)(=O)CC(N2CCN(c3nc(c(cn3)C(=O)C)C)CC2)CC1
• Canonical SMILES: CC(=O)c1cnc(nc1C)N1CCN(CC1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C15H22N4O3S/c1-11-14(12(2)20)9-16-15(17-11)19-6-4-18(5-7-19)13-3-8-23(21,22)10-13/h9,13H,3-8,10H2,1-2H3
• InChIKey: BSFXHUANCGMOLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(5-acetyl-4-methylpyrimidin-2-yl)piperazin-1-yl]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[4-(5-acetyl-4-methylpyrimidin-2-yl)piperazin-1-yl]-1λ^6-thiolane-1,1-dione
• 别名: 1-{2-[4-(1,1-dioxidotetrahydro-3-thienyl)piperazin-1-yl]-4-methylpyrimidin-5-yl}ethanone

理论计算性质

JChem

• Acid pKa: 15.752961
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.9142869
• LogD (pH = 7.4): -0.84812576
• Log P: -0.8472138
• 摩尔折射率: 88.6923 cm^3
• 极化性: 34.21648 Å^3
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.29
• LOG S: -0.36
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 3