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

• ChemBase编号: 339764
• 分子式: C17H14N6O2S
• 平均质量: 366.39706
• 单一同位素质量: 366.08989472
• SMILES: c1(c(c2c(s1)ncnc2NCc1c(n2ncnc2)cccc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1sc2c(c1C)c(ncn2)NCc1ccccc1n1cncn1
• InChI: InChI=1S/C17H14N6O2S/c1-10-13-15(20-8-21-16(13)26-14(10)17(24)25)19-6-11-4-2-3-5-12(11)23-9-18-7-22-23/h2-5,7-9H,6H2,1H3,(H,24,25)(H,19,20,21)
• InChIKey: YXQYQTIHCDYWAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4068573
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.46725184
• LogD (pH = 7.4): -0.66528213
• Log P: 2.2664015
• 摩尔折射率: 100.7522 cm^3
• 极化性: 36.960075 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: 3.0
• LOG S: -4.43
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 5