1-[1-(1-{5-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]ethan-1-ol

• ChemBase编号: 437198
• 分子式: C16H20N6OS
• 平均质量: 344.4346
• 单一同位素质量: 344.14193029
• SMILES: n1nc(cn1C1CCN(c2c3c(scc3C)ncn2)CC1)C(O)C
• Canonical SMILES: CC(c1nnn(c1)C1CCN(CC1)c1ncnc2c1c(C)cs2)O
• InChI: InChI=1S/C16H20N6OS/c1-10-8-24-16-14(10)15(17-9-18-16)21-5-3-12(4-6-21)22-7-13(11(2)23)19-20-22/h7-9,11-12,23H,3-6H2,1-2H3
• InChIKey: KPYAAEMFJULZSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1-{5-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]ethan-1-ol
• IUPAC传统名: 1-[1-(1-{5-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)-1,2,3-triazol-4-yl]ethanol
• 别名: 1-{1-[1-(5-methylthieno[2,3-d]pyrimidin-4-yl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}ethanol

理论计算性质

JChem

• Acid pKa: 13.81668
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2410307
• LogD (pH = 7.4): 2.248798
• Log P: 2.248898
• 摩尔折射率: 105.3673 cm^3
• 极化性: 35.20903 Å^3
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.49
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 3