4-[(5-ethyl-2-methylpyrimidin-4-yl)amino]-1λ6-thiane-1,1-dione

• ChemBase编号: 689945
• 分子式: C12H19N3O2S
• 平均质量: 269.36316
• 单一同位素质量: 269.11979786
• SMILES: S1(=O)(=O)CCC(Nc2nc(ncc2CC)C)CC1
• Canonical SMILES: CCc1cnc(nc1NC1CCS(=O)(=O)CC1)C
• InChI: InChI=1S/C12H19N3O2S/c1-3-10-8-13-9(2)14-12(10)15-11-4-6-18(16,17)7-5-11/h8,11H,3-7H2,1-2H3,(H,13,14,15)
• InChIKey: UNAYEKSXQNKUEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-ethyl-2-methylpyrimidin-4-yl)amino]-1λ^6-thiane-1,1-dione
• IUPAC传统名: 4-[(5-ethyl-2-methylpyrimidin-4-yl)amino]-1λ^6-thiane-1,1-dione
• 别名: N-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-5-ethyl-2-methylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.1543044
• LogD (pH = 7.4): 0.55250376
• Log P: 0.5768317
• 摩尔折射率: 73.3262 cm^3
• 极化性: 27.731014 Å^3
• 极化表面积: 71.95 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: 4
• 质子供体: 1
• Log P: 0.28
• LOG S: -1.4
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 3