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

• ChemBase编号: 511604
• 分子式: C16H20N6O3S
• 平均质量: 376.4334
• 单一同位素质量: 376.13175953
• SMILES: c12c(c(sc1ncnc2NC(c1n(cnn1)CCCOC)C)C(=O)O)C
• Canonical SMILES: COCCCn1cnnc1C(Nc1ncnc2c1c(C)c(s2)C(=O)O)C
• InChI: InChI=1S/C16H20N6O3S/c1-9-11-13(17-7-18-15(11)26-12(9)16(23)24)20-10(2)14-21-19-8-22(14)5-4-6-25-3/h7-8,10H,4-6H2,1-3H3,(H,23,24)(H,17,18,20)
• InChIKey: CHRIBOZJPHFSIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.388087
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.1330622
• LogD (pH = 7.4): -2.2650514
• Log P: 0.68276805
• 摩尔折射率: 101.0139 cm^3
• 极化性: 36.607204 Å^3
• 极化表面积: 115.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.46
• LOG S: -2.34
• 极化表面积: 115.05 Å^2
• 可自由旋转的化学键: 8