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

• ChemBase编号: 863805
• 分子式: C14H16N6O2S
• 平均质量: 332.38084
• 单一同位素质量: 332.10554478
• SMILES: c1(c(c2c(s1)ncnc2NCCc1n(cnn1)CC)C)C(=O)O
• Canonical SMILES: CCn1cnnc1CCNc1ncnc2c1c(C)c(s2)C(=O)O
• InChI: InChI=1S/C14H16N6O2S/c1-3-20-7-18-19-9(20)4-5-15-12-10-8(2)11(14(21)22)23-13(10)17-6-16-12/h6-7H,3-5H2,1-2H3,(H,21,22)(H,15,16,17)
• InChIKey: HVTQRXNVIADWOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4952695
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.117451
• LogD (pH = 7.4): -2.2522194
• Log P: 0.5032575
• 摩尔折射率: 90.0591 cm^3
• 极化性: 32.142395 Å^3
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.25
• LOG S: -2.69
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 6