1-{2-cyclohexyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}piperazine

• ChemBase编号: 62587
• 分子式: C18H26N4S
• 平均质量: 330.49084
• 单一同位素质量: 330.18781785
• SMILES: c1(c2c(nc(n1)C1CCCCC1)sc(c2C)C)N1CCNCC1
• Canonical SMILES: Cc1c(C)sc2c1c(nc(n2)C1CCCCC1)N1CCNCC1
• InChI: InChI=1S/C18H26N4S/c1-12-13(2)23-18-15(12)17(22-10-8-19-9-11-22)20-16(21-18)14-6-4-3-5-7-14/h14,19H,3-11H2,1-2H3
• InChIKey: ZCVPSIGPZXWCGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-cyclohexyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}piperazine
• IUPAC传统名: 1-{2-cyclohexyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}piperazine
• 别名: 2-Cyclohexyl-5,6-dimethyl-4-piperazin-1-yl-thieno[2,3-d]pyrimidine

登记号

• MDL号: MFCD21606020
• PubChem SID: 162028326
• PubChem CID: 66509306

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1388986
• LogD (pH = 7.4): 3.8024585
• Log P: 5.1652145
• 摩尔折射率: 97.4366 cm^3
• 极化性: 37.112682 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false