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

• ChemBase编号: 470640
• 分子式: C15H18N6O3S
• 平均质量: 362.40682
• 单一同位素质量: 362.11610947
• SMILES: c12c(c(sc1ncnc2N(Cc1n(cnn1)CCOC)C)C(=O)O)C
• Canonical SMILES: COCCn1cnnc1CN(c1ncnc2c1c(C)c(s2)C(=O)O)C
• InChI: InChI=1S/C15H18N6O3S/c1-9-11-13(16-7-17-14(11)25-12(9)15(22)23)20(2)6-10-19-18-8-21(10)4-5-24-3/h7-8H,4-6H2,1-3H3,(H,22,23)
• InChIKey: TWYKXGKDBVAUPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3618567
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.127018
• LogD (pH = 7.4): -2.2586255
• Log P: 0.7171505
• 摩尔折射率: 95.8894 cm^3
• 极化性: 34.78139 Å^3
• 极化表面积: 106.26 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: 7
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.37
• 极化表面积: 106.26 Å^2
• 可自由旋转的化学键: 7