3-{[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino}-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase编号: 381211
• 分子式: C10H13FN4O2S
• 平均质量: 272.2992232
• 单一同位素质量: 272.0743249
• SMILES: S1(=O)(=O)CC(C=C1)Nc1nc(c(cn1)F)N(C)C
• Canonical SMILES: CN(c1nc(ncc1F)NC1C=CS(=O)(=O)C1)C
• InChI: InChI=1S/C10H13FN4O2S/c1-15(2)9-8(11)5-12-10(14-9)13-7-3-4-18(16,17)6-7/h3-5,7H,6H2,1-2H3,(H,12,13,14)
• InChIKey: GKPUUUFQEJBLST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-{[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• 别名: N~2~-(1,1-dioxido-2,3-dihydro-3-thienyl)-5-fluoro-N~4~,N~4~-dimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.58475
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.0046404847
• LogD (pH = 7.4): 0.14051664
• Log P: 0.1427513
• 摩尔折射率: 68.2817 cm^3
• 极化性: 24.899706 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: -0.1
• LOG S: -0.71
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 3