N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-2-methylthieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 598669
• 分子式: C13H16N6S
• 平均质量: 288.37134
• 单一同位素质量: 288.11571554
• SMILES: c1(c2c(nc(n1)C)scc2)NC(c1ncnn1CC)C
• Canonical SMILES: CCn1ncnc1C(Nc1nc(C)nc2c1ccs2)C
• InChI: InChI=1S/C13H16N6S/c1-4-19-12(14-7-15-19)8(2)16-11-10-5-6-20-13(10)18-9(3)17-11/h5-8H,4H2,1-3H3,(H,16,17,18)
• InChIKey: AUQGQYYLOPOEOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-2-methylthieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-2-methylthieno[2,3-d]pyrimidin-4-amine
• 别名: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-2-methylthieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.736928
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.218061
• LogD (pH = 7.4): 2.332447
• Log P: 2.3341243
• 摩尔折射率: 92.4063 cm^3
• 极化性: 29.778118 Å^3
• 极化表面积: 68.52 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: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.1
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4