2-{[6-(8-methylquinolin-5-yl)pyrazin-2-yl]sulfanyl}acetic acid

• ChemBase编号: 703642
• 分子式: C16H13N3O2S
• 平均质量: 311.35832
• 单一同位素质量: 311.07284767
• SMILES: c1(c2c(nccc2)c(cc1)C)c1nc(SCC(=O)O)cnc1
• Canonical SMILES: OC(=O)CSc1cncc(n1)c1ccc(c2c1cccn2)C
• InChI: InChI=1S/C16H13N3O2S/c1-10-4-5-11(12-3-2-6-18-16(10)12)13-7-17-8-14(19-13)22-9-15(20)21/h2-8H,9H2,1H3,(H,20,21)
• InChIKey: DRTAQVNVDBZUPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[6-(8-methylquinolin-5-yl)pyrazin-2-yl]sulfanyl}acetic acid
• IUPAC传统名: {[6-(8-methylquinolin-5-yl)pyrazin-2-yl]sulfanyl}acetic acid
• 别名: {[6-(8-methylquinolin-5-yl)pyrazin-2-yl]thio}acetic acid

理论计算性质

JChem

• Acid pKa: 3.5839827
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8329474
• LogD (pH = 7.4): -0.66414857
• Log P: 1.7543106
• 摩尔折射率: 84.7755 cm^3
• 极化性: 35.14474 Å^3
• 极化表面积: 75.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.86
• LOG S: -3.52
• 极化表面积: 75.97 Å^2
• 可自由旋转的化学键: 4