2-ethoxy-6-[(4-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperazin-1-yl)methyl]phenol

• ChemBase编号: 485192
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: c12c(N3CCN(Cc4c(c(OCC)ccc4)O)CC3)ncnc2c(cs1)C
• Canonical SMILES: CCOc1cccc(c1O)CN1CCN(CC1)c1ncnc2c1scc2C
• InChI: InChI=1S/C20H24N4O2S/c1-3-26-16-6-4-5-15(18(16)25)11-23-7-9-24(10-8-23)20-19-17(21-13-22-20)14(2)12-27-19/h4-6,12-13,25H,3,7-11H2,1-2H3
• InChIKey: FOISPWKLXSUIJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-6-[(4-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperazin-1-yl)methyl]phenol
• IUPAC传统名: 2-ethoxy-6-[(4-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperazin-1-yl)methyl]phenol
• 别名: 2-ethoxy-6-{[4-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.222026
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6971093
• LogD (pH = 7.4): 3.420435
• Log P: 3.7350423
• 摩尔折射率: 109.3291 cm^3
• 极化性: 42.16841 Å^3
• 极化表面积: 61.72 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: 5
• 质子供体: 1
• Log P: 3.18
• LOG S: -3.71
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 5