1-{5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-yl}-4-(oxan-4-yl)piperazine

• ChemBase编号: 832708
• 分子式: C18H26N4OS
• 平均质量: 346.49024
• 单一同位素质量: 346.18273247
• SMILES: c12c(sc(c2CC)C)ncnc1N1CCN(CC1)C1CCOCC1
• Canonical SMILES: CCc1c(C)sc2c1c(ncn2)N1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C18H26N4OS/c1-3-15-13(2)24-18-16(15)17(19-12-20-18)22-8-6-21(7-9-22)14-4-10-23-11-5-14/h12,14H,3-11H2,1-2H3
• InChIKey: MCLCFFLLWOOXGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-yl}-4-(oxan-4-yl)piperazine
• IUPAC传统名: 1-{5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-yl}-4-(oxan-4-yl)piperazine
• 别名: 5-ethyl-6-methyl-4-[4-(tetrahydro-2H-pyran-4-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 1.87
• LOG S: -2.32
• 极化表面积: 41.49 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.61609817
• LogD (pH = 7.4): 2.3852568
• Log P: 3.4078803
• 摩尔折射率: 99.9812 cm^3
• 极化性: 37.885544 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 3