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

• ChemBase编号: 540445
• 分子式: C17H15N7O2S
• 平均质量: 381.4117
• 单一同位素质量: 381.10079376
• SMILES: c1(c(c2c(s1)ncnc2NCCc1nc(n[nH]1)c1cnccc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1sc2c(c1C)c(NCCc1[nH]nc(n1)c1cccnc1)ncn2
• InChI: InChI=1S/C17H15N7O2S/c1-9-12-15(20-8-21-16(12)27-13(9)17(25)26)19-6-4-11-22-14(24-23-11)10-3-2-5-18-7-10/h2-3,5,7-8H,4,6H2,1H3,(H,25,26)(H,19,20,21)(H,22,23,24)
• InChIKey: QZNUTMBUQHPCFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2825065
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 0.21037799
• LogD (pH = 7.4): -1.0225976
• Log P: 1.424137
• 摩尔折射率: 113.3585 cm^3
• 极化性: 37.86267 Å^3
• 极化表面积: 129.57 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: 7
• 质子供体: 3
• Log P: 2.4
• LOG S: -4.03
• 极化表面积: 129.57 Å^2
• 可自由旋转的化学键: 6