4-{[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase编号: 505670
• 分子式: C14H16N6O2S
• 平均质量: 332.38084
• 单一同位素质量: 332.10554478
• SMILES: c12c(c(sc1ncnc2NC(c1ncnn1CC)C)C(=O)O)C
• Canonical SMILES: CCn1ncnc1C(Nc1ncnc2c1c(C)c(s2)C(=O)O)C
• InChI: InChI=1S/C14H16N6O2S/c1-4-20-12(16-6-18-20)8(3)19-11-9-7(2)10(14(21)22)23-13(9)17-5-15-11/h5-6,8H,4H2,1-3H3,(H,21,22)(H,15,17,19)
• InChIKey: WJFXUHBTZFKGLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC传统名: 4-{[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
• 别名: 4-{[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3787575
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.19321407
• LogD (pH = 7.4): -1.3247495
• Log P: 1.6441109
• 摩尔折射率: 99.8634 cm^3
• 极化性: 32.205944 Å^3
• 极化表面积: 105.82 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: 6
• 质子供体: 2
• Log P: 1.88
• LOG S: -3.23
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 5