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

• ChemBase编号: 754785
• 分子式: C14H16N6O2S
• 平均质量: 332.38084
• 单一同位素质量: 332.10554478
• SMILES: c1(c(c2c(s1)ncnc2NCc1n(cnn1)CCC)C)C(=O)O
• Canonical SMILES: CCCn1cnnc1CNc1ncnc2c1c(C)c(s2)C(=O)O
• InChI: InChI=1S/C14H16N6O2S/c1-3-4-20-7-18-19-9(20)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: MXWIJVZHXLLIDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.397925
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.83528507
• LogD (pH = 7.4): -1.9674238
• Log P: 0.96885306
• 摩尔折射率: 89.8837 cm^3
• 极化性: 32.214565 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: 1.13
• LOG S: -2.59
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 6