1-[2-({5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}amino)ethyl]pyrrolidine-2,5-dione

• ChemBase编号: 613004
• 分子式: C14H16N4O2S
• 平均质量: 304.36744
• 单一同位素质量: 304.09939677
• SMILES: c12c(c(c(s1)C)C)c(ncn2)NCCN1C(=O)CCC1=O
• Canonical SMILES: O=C1CCC(=O)N1CCNc1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C14H16N4O2S/c1-8-9(2)21-14-12(8)13(16-7-17-14)15-5-6-18-10(19)3-4-11(18)20/h7H,3-6H2,1-2H3,(H,15,16,17)
• InChIKey: KEFLDDPQPQISBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}amino)ethyl]pyrrolidine-2,5-dione
• IUPAC传统名: 1-[2-({5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}amino)ethyl]pyrrolidine-2,5-dione
• 别名: 1-{2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl}pyrrolidine-2,5-dione

理论计算性质

JChem

• Acid pKa: 18.67855
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.569382
• LogD (pH = 7.4): 1.5783046
• Log P: 1.5784197
• 摩尔折射率: 81.8289 cm^3
• 极化性: 30.365608 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: 1.92
• LOG S: -3.06
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4