3-({[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}methyl)-1λ6-thiolane-1,1-dione

• ChemBase编号: 375915
• 分子式: C13H22N4O2S
• 平均质量: 298.40438
• 单一同位素质量: 298.14634696
• SMILES: n1c(nc(c(c1NCC1CS(=O)(=O)CC1)C)C)N(C)C
• Canonical SMILES: Cc1nc(nc(c1C)NCC1CCS(=O)(=O)C1)N(C)C
• InChI: InChI=1S/C13H22N4O2S/c1-9-10(2)15-13(17(3)4)16-12(9)14-7-11-5-6-20(18,19)8-11/h11H,5-8H2,1-4H3,(H,14,15,16)
• InChIKey: FRQALKKOBIWGNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}methyl)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-({[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}methyl)-1λ^6-thiolane-1,1-dione
• 别名: N~4~-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-N~2~,N~2~,5,6-tetramethylpyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2634236
• LogD (pH = 7.4): 0.048318587
• Log P: 0.44622472
• 摩尔折射率: 83.1851 cm^3
• 极化性: 30.718157 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 0.66
• LOG S: -1.94
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4