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

• ChemBase编号: 536107
• 分子式: C15H24N4O2S
• 平均质量: 324.44166
• 单一同位素质量: 324.16199703
• SMILES: S1(=O)(=O)CC(N(Cc2cnc(nc2)N2CCCCC2)C)CC1
• Canonical SMILES: CN(C1CCS(=O)(=O)C1)Cc1cnc(nc1)N1CCCCC1
• InChI: InChI=1S/C15H24N4O2S/c1-18(14-5-8-22(20,21)12-14)11-13-9-16-15(17-10-13)19-6-3-2-4-7-19/h9-10,14H,2-8,11-12H2,1H3
• InChIKey: NYWXQJWBFXILRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.19920067
• LogD (pH = 7.4): 0.39202592
• Log P: 0.40841186
• 摩尔折射率: 88.3326 cm^3
• 极化性: 34.1946 Å^3
• 极化表面积: 66.4 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: 5
• 质子供体: 0
• Log P: 0.79
• LOG S: -1.23
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4