(2H3)pyrazine-2-(15N)carboxamide

• ChemBase编号: 177115
• 分子式: C5H5N3O
• 平均质量: 124.1061089
• 单一同位素质量: 124.04029669
• SMILES: c1cncc(n1)C(=O)[15NH2]
• Canonical SMILES: [15NH2]C(=O)c1cnccn1
• InChI: InChI=1S/C5H5N3O/c6-5(9)4-3-7-1-2-8-4/h1-3H,(H2,6,9)/i6+1
• InChIKey: IPEHBUMCGVEMRF-PTQBSOBMSA-N

名称和登记号

名称

• IUPAC标准名: (^2H₃)pyrazine-2-(^1^5N)carboxamide
• IUPAC传统名: (^2H₃)pyrazine-2-(^1^5N)carboxamide
• 别名: Pirazinecarboxamide-15N,d3; Pyrazinoic Acid Amide-15N,d3; D-50-15N,d3; Pezetamid-15N,d3; Pyrafat-15N,d3; Piraldina-15N,d3; Tebrazid-15N,d3; Zinamide-15N,d3; Pyrazinamide-15N,d3

登记号

• CAS号: 1246817-81-1
• PubChem SID: 164233025
• PubChem CID: 46782812

理论计算性质

• Acid pKa: 13.059009
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2256087
• LogD (pH = 7.4): -1.2256075
• Log P: -1.2256085
• 摩尔折射率: 30.4506 cm^3
• 极化性: 11.45995 Å^3
• 极化表面积: 68.87 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Pale Yellow Solid
• 熔点: 184-186°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - P840602

Antibacterial (tuberculostatic).

参考文献

• Weiner, I.M., et al.: J. Pharmacol. Exp. Ther., 180, 411 (1972)
• Feldner, E., et al.: Anal. Profiles Drug Subs., 12, 433 (1983)