2-(1-cyclohexyl-4-{5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-yl}piperazin-2-yl)ethan-1-ol

• ChemBase编号: 780353
• 分子式: C21H32N4OS
• 平均质量: 388.56998
• 单一同位素质量: 388.22968266
• SMILES: c12c(sc(c2CC)C)ncnc1N1CC(N(CC1)C1CCCCC1)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)c1ncnc2c1c(CC)c(s2)C
• InChI: InChI=1S/C21H32N4OS/c1-3-18-15(2)27-21-19(18)20(22-14-23-21)24-10-11-25(17(13-24)9-12-26)16-7-5-4-6-8-16/h14,16-17,26H,3-13H2,1-2H3
• InChIKey: IDNGVHLQJBFRFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-cyclohexyl-4-{5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-yl}piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(1-cyclohexyl-4-{5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-yl}piperazin-2-yl)ethanol
• 别名: 2-[1-cyclohexyl-4-(5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-yl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921724
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5072569
• LogD (pH = 7.4): 3.135394
• Log P: 4.6755896
• 摩尔折射率: 113.3478 cm^3
• 极化性: 43.33585 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.23
• LOG S: -4.64
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5