ethyl {[2-({7-methylthieno[3,2-d]pyrimidin-4-yl}sulfanyl)phenyl]carbamoyl}formate

• ChemBase编号: 81663
• 分子式: C17H15N3O3S2
• 平均质量: 373.4493
• 单一同位素质量: 373.05548336
• SMILES: s1c2c(ncnc2Sc2c(cccc2)NC(=O)C(=O)OCC)c(c1)C
• Canonical SMILES: CCOC(=O)C(=O)Nc1ccccc1Sc1ncnc2c1scc2C
• InChI: InChI=1S/C17H15N3O3S2/c1-3-23-17(22)15(21)20-11-6-4-5-7-12(11)25-16-14-13(18-9-19-16)10(2)8-24-14/h4-9H,3H2,1-2H3,(H,20,21)
• InChIKey: GLLXUIYMICWULS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl {[2-({7-methylthieno[3,2-d]pyrimidin-4-yl}sulfanyl)phenyl]carbamoyl}formate
• IUPAC传统名: ethyl {[2-({7-methylthieno[3,2-d]pyrimidin-4-yl}sulfanyl)phenyl]carbamoyl}formate
• 别名: ethyl 2-{2-[(7-methylthieno[3,2-d]pyrimidin-4-yl)thio]anilino}-2-oxoacetate

登记号

• MDL号: MFCD00110940
• PubChem SID: 162068782
• PubChem CID: 2777592

理论计算性质

• Acid pKa: 10.166414
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.541565
• LogD (pH = 7.4): 4.5408726
• Log P: 4.541579
• 摩尔折射率: 99.9048 cm^3
• 极化性: 38.46983 Å^3
• 极化表面积: 81.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true