2-(2-{[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase编号: 679443
• 分子式: C16H16N6O3
• 平均质量: 340.33664
• 单一同位素质量: 340.1283884
• SMILES: n1c(noc1CC)CCNc1nc(c2cc(C(=O)O)ccn2)ccn1
• Canonical SMILES: CCc1onc(n1)CCNc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C16H16N6O3/c1-2-14-21-13(22-25-14)5-8-19-16-18-7-4-11(20-16)12-9-10(15(23)24)3-6-17-12/h3-4,6-7,9H,2,5,8H2,1H3,(H,23,24)(H,18,19,20)
• InChIKey: ASTDYBWDJFKILN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC传统名: 2-(2-{[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• 别名: 2-(2-{[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]amino}pyrimidin-4-yl)isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.6758919
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.108437754
• LogD (pH = 7.4): -1.3691772
• Log P: 1.6601294
• 摩尔折射率: 90.86 cm^3
• 极化性: 34.02709 Å^3
• 极化表面积: 126.92 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: 8
• 质子供体: 2
• Log P: 1.02
• LOG S: -2.55
• 极化表面积: 126.92 Å^2
• 可自由旋转的化学键: 7