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

• ChemBase编号: 616542
• 分子式: C17H21N3O2S2
• 平均质量: 363.49754
• 单一同位素质量: 363.10751893
• SMILES: S1(=O)(=O)CC(N(Cc2cnc(nc2)SCc2ccccc2)C)CC1
• Canonical SMILES: CN(C1CCS(=O)(=O)C1)Cc1cnc(nc1)SCc1ccccc1
• InChI: InChI=1S/C17H21N3O2S2/c1-20(16-7-8-24(21,22)13-16)11-15-9-18-17(19-10-15)23-12-14-5-3-2-4-6-14/h2-6,9-10,16H,7-8,11-13H2,1H3
• InChIKey: KHUDLUXYFRVRSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}(methyl)amino)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-({[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}(methyl)amino)-1λ^6-thiolane-1,1-dione
• 别名: N-{[2-(benzylthio)pyrimidin-5-yl]methyl}-N-methyltetrahydrothiophen-3-amine 1,1-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1920106
• LogD (pH = 7.4): 1.6869724
• Log P: 1.6989142
• 摩尔折射率: 99.1827 cm^3
• 极化性: 39.06826 Å^3
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.5
• LOG S: -2.12
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 6