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

• ChemBase编号: 449789
• 分子式: C15H15N5O4
• 平均质量: 329.3107
• 单一同位素质量: 329.11240399
• SMILES: C1(=O)N(CCNc2nc(c3cc(C(=O)O)ccn3)ccn2)CCO1
• Canonical SMILES: O=C1OCCN1CCNc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C15H15N5O4/c21-13(22)10-1-3-16-12(9-10)11-2-4-17-14(19-11)18-5-6-20-7-8-24-15(20)23/h1-4,9H,5-8H2,(H,21,22)(H,17,18,19)
• InChIKey: FQDYNFNMTXXROR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6750069
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.1540389
• LogD (pH = 7.4): -2.5935552
• Log P: 0.39721844
• 摩尔折射率: 84.2985 cm^3
• 极化性: 32.511044 Å^3
• 极化表面积: 117.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.33
• LOG S: -3.19
• 极化表面积: 117.54 Å^2
• 可自由旋转的化学键: 6