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

• ChemBase编号: 440541
• 分子式: C12H20N4O2S
• 平均质量: 284.3778
• 单一同位素质量: 284.1306969
• SMILES: S1(=O)(=O)CCC(Nc2nc(c(cn2)C)N(C)C)CC1
• Canonical SMILES: CN(c1nc(ncc1C)NC1CCS(=O)(=O)CC1)C
• InChI: InChI=1S/C12H20N4O2S/c1-9-8-13-12(15-11(9)16(2)3)14-10-4-6-19(17,18)7-5-10/h8,10H,4-7H2,1-3H3,(H,13,14,15)
• InChIKey: UTBLNOLAADFAGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino}-1λ^6-thiane-1,1-dione
• IUPAC传统名: 4-{[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino}-1λ^6-thiane-1,1-dione
• 别名: N~2~-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-N~4~,N~4~,5-trimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 15.99649
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.90456676
• LogD (pH = 7.4): 0.13743962
• Log P: 0.25726575
• 摩尔折射率: 78.4754 cm^3
• 极化性: 28.961113 Å^3
• 极化表面积: 75.19 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: 0.16
• LOG S: -1.41
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 3