4-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 402542
• 分子式: C10H15N3O2S2
• 平均质量: 273.375
• 单一同位素质量: 273.06056874
• SMILES: S1(=O)(=O)CCN(Cc2cnc(nc2)SC)CC1
• Canonical SMILES: CSc1ncc(cn1)CN1CCS(=O)(=O)CC1
• InChI: InChI=1S/C10H15N3O2S2/c1-16-10-11-6-9(7-12-10)8-13-2-4-17(14,15)5-3-13/h6-7H,2-5,8H2,1H3
• InChIKey: YWGGHULFVROBPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-1λ^6-thiomorpholine-1,1-dione
• 别名: 4-{[2-(methylthio)pyrimidin-5-yl]methyl}thiomorpholine 1,1-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.04160361
• LogD (pH = 7.4): -0.041509017
• Log P: -0.04150781
• 摩尔折射率: 69.5717 cm^3
• 极化性: 27.667753 Å^3
• 极化表面积: 63.16 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: 5
• 质子供体: 0
• Log P: -0.7
• LOG S: 0.41
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 3