2-[1-(1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]ethan-1-ol

• ChemBase编号: 612806
• 分子式: C17H22N6OS
• 平均质量: 358.46118
• 单一同位素质量: 358.15758035
• SMILES: c12c(sc(c2C)C)ncnc1N1CCC(n2nnc(c2)CCO)CC1
• Canonical SMILES: OCCc1nnn(c1)C1CCN(CC1)c1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C17H22N6OS/c1-11-12(2)25-17-15(11)16(18-10-19-17)22-6-3-14(4-7-22)23-9-13(5-8-24)20-21-23/h9-10,14,24H,3-8H2,1-2H3
• InChIKey: BESWGRZLVAPKSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)-1,2,3-triazol-4-yl]ethanol
• 别名: 2-{1-[1-(5,6-dimethylthieno[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: 15.52424
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5559385
• LogD (pH = 7.4): 2.5629177
• Log P: 2.5630074
• 摩尔折射率: 110.6291 cm^3
• 极化性: 36.892647 Å^3
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.91
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 4