2-[1-(2-hydroxyethyl)-5-[({6-methylthieno[2,3-d]pyrimidin-4-yl}sulfanyl)methyl]-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 406180
• 分子式: C14H16N6O2S2
• 平均质量: 364.44584
• 单一同位素质量: 364.07761578
• SMILES: n1c(n(nc1CC(=O)N)CCO)CSc1c2c(sc(c2)C)ncn1
• Canonical SMILES: OCCn1nc(nc1CSc1ncnc2c1cc(s2)C)CC(=O)N
• InChI: InChI=1S/C14H16N6O2S2/c1-8-4-9-13(16-7-17-14(9)24-8)23-6-12-18-11(5-10(15)22)19-20(12)2-3-21/h4,7,21H,2-3,5-6H2,1H3,(H2,15,22)
• InChIKey: GKLAONBHTOBAEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-hydroxyethyl)-5-[({6-methylthieno[2,3-d]pyrimidin-4-yl}sulfanyl)methyl]-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-(2-hydroxyethyl)-5-[({6-methylthieno[2,3-d]pyrimidin-4-yl}sulfanyl)methyl]-1,2,4-triazol-3-yl]acetamide
• 别名: 2-(1-(2-hydroxyethyl)-5-{[(6-methylthieno[2,3-d]pyrimidin-4-yl)thio]methyl}-1H-1,2,4-triazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.977755
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.23861
• LogD (pH = 7.4): 1.2386333
• Log P: 1.2386336
• 摩尔折射率: 105.3914 cm^3
• 极化性: 35.45065 Å^3
• 极化表面积: 119.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.09
• LOG S: -3.24
• 极化表面积: 119.81 Å^2
• 可自由旋转的化学键: 7