5-[6-(morpholine-4-carbonyl)pyrazin-2-yl]thiophene-2-carboxylic acid

• ChemBase编号: 350529
• 分子式: C14H13N3O4S
• 平均质量: 319.33572
• 单一同位素质量: 319.06267691
• SMILES: c1(nc(c2sc(cc2)C(=O)O)cnc1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1cncc(n1)c1ccc(s1)C(=O)O)N1CCOCC1
• InChI: InChI=1S/C14H13N3O4S/c18-13(17-3-5-21-6-4-17)10-8-15-7-9(16-10)11-1-2-12(22-11)14(19)20/h1-2,7-8H,3-6H2,(H,19,20)
• InChIKey: XMKPSRNVRFKCAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[6-(morpholine-4-carbonyl)pyrazin-2-yl]thiophene-2-carboxylic acid
• IUPAC传统名: 5-[6-(morpholine-4-carbonyl)pyrazin-2-yl]thiophene-2-carboxylic acid
• 别名: 5-[6-(morpholin-4-ylcarbonyl)pyrazin-2-yl]thiophene-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3197062
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5606629
• LogD (pH = 7.4): -2.8183658
• Log P: 0.60348934
• 摩尔折射率: 78.0129 cm^3
• 极化性: 30.770277 Å^3
• 极化表面积: 92.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.12
• LOG S: -2.94
• 极化表面积: 92.62 Å^2
• 可自由旋转的化学键: 3