2-[1-(3-methylbut-2-en-1-yl)-4-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperazin-2-yl]ethan-1-ol

• ChemBase编号: 673689
• 分子式: C18H26N4OS
• 平均质量: 346.49024
• 单一同位素质量: 346.18273247
• SMILES: c12c(N3CC(N(CC=C(C)C)CC3)CCO)ncnc2c(cs1)C
• Canonical SMILES: OCCC1CN(CCN1CC=C(C)C)c1ncnc2c1scc2C
• InChI: InChI=1S/C18H26N4OS/c1-13(2)4-6-21-7-8-22(10-15(21)5-9-23)18-17-16(19-12-20-18)14(3)11-24-17/h4,11-12,15,23H,5-10H2,1-3H3
• InChIKey: MPAMUERODIAUDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-methylbut-2-en-1-yl)-4-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(3-methylbut-2-en-1-yl)-4-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperazin-2-yl]ethanol
• 别名: 2-[1-(3-methyl-2-buten-1-yl)-4-(7-methylthieno[3,2-d]pyrimidin-4-yl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921723
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.141213
• LogD (pH = 7.4): 2.7929187
• Log P: 3.1655238
• 摩尔折射率: 101.4699 cm^3
• 极化性: 39.04231 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: 3.92
• LOG S: -4.07
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5