5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidine-4-thiol

• ChemBase编号: 232575
• 分子式: C13H17N3OS2
• 平均质量: 295.42358
• 单一同位素质量: 295.08130418
• SMILES: c12c(sc(c2C)C)nc(nc1S)CN1CCOCC1
• Canonical SMILES: Sc1nc(CN2CCOCC2)nc2c1c(C)c(s2)C
• InChI: InChI=1S/C13H17N3OS2/c1-8-9(2)19-13-11(8)12(18)14-10(15-13)7-16-3-5-17-6-4-16/h3-7H2,1-2H3,(H,14,15,18)
• InChIKey: AWIUQIRPZYJWRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidine-4-thiol
• IUPAC传统名: 5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidine-4-thiol
• 别名: 5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidine-4-thiol

登记号

• MDL号: MFCD04623498
• PubChem SID: 164288485
• PubChem CID: 2398042

理论计算性质

• Acid pKa: 7.8893723
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.224039
• LogD (pH = 7.4): 3.1259387
• Log P: 3.243092
• 摩尔折射率: 81.5637 cm^3
• 极化性: 31.33562 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.591

产品相关信息

• 纯度: 95%