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

• ChemBase编号: 651219
• 分子式: C19H18N6O2S
• 平均质量: 394.45022
• 单一同位素质量: 394.12119485
• SMILES: c1(c(c2c(s1)ncnc2NCc1n(cnn1)CCc1ccccc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1sc2c(c1C)c(ncn2)NCc1nncn1CCc1ccccc1
• InChI: InChI=1S/C19H18N6O2S/c1-12-15-17(21-10-22-18(15)28-16(12)19(26)27)20-9-14-24-23-11-25(14)8-7-13-5-3-2-4-6-13/h2-6,10-11H,7-9H2,1H3,(H,26,27)(H,20,21,22)
• InChIKey: HLGNIQULSYYKGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-({[4-(2-phenylethyl)-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-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl}amino)thieno[2,3-d]pyrimidine-6-carboxylic acid
• 别名: 5-methyl-4-({[4-(2-phenylethyl)-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: 3.3978443
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.29851523
• LogD (pH = 7.4): -0.8336206
• Log P: 2.1028366
• 摩尔折射率: 109.9787 cm^3
• 极化性: 39.83338 Å^3
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.17
• LOG S: -3.93
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 7