3-amino-N-carbamimidoyl-6-chloropyrazine-2-carboxamide

• ChemBase编号: 159788
• 分子式: C6H7ClN6O
• 平均质量: 214.61238
• 单一同位素质量: 214.03698655
• SMILES: c1(cnc(c(n1)C(=O)NC(=N)N)N)Cl
• Canonical SMILES: Nc1ncc(nc1C(=O)NC(=N)N)Cl
• InChI: InChI=1S/C6H7ClN6O/c7-2-1-11-4(8)3(12-2)5(14)13-6(9)10/h1H,(H2,8,11)(H4,9,10,13,14)
• InChIKey: PTIMHPOSZRUADS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-N-carbamimidoyl-6-chloropyrazine-2-carboxamide
• IUPAC传统名: 3-amino-N-carbamimidoyl-6-chloropyrazine-2-carboxamide
• 别名: 5-Deaminoamiloride; N-Amidino-3-amino-6-chloropyrazinecarboxamide; 3-Amino-N-(aminoiminomethyl)-6-chloro-2-pyrazinecarboxamide; 5-H-Amiloride

登记号

• CAS号: 1203-87-8
• PubChem SID: 162253923
• PubChem CID: 159363

理论计算性质

• Acid pKa: 10.917899
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.5070967
• LogD (pH = 7.4): -0.26524138
• Log P: -0.26096404
• 摩尔折射率: 62.1673 cm^3
• 极化性: 18.385298 Å^3
• 极化表面积: 130.77 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - A578690

An inactive Amiloride analogue

参考文献

• Besterman, J., et al.: J. Biol. Chem., 264, 2324 (1989)
• Venanzi, C., et al.: J. Med. Chem., 35, 1643 (1989)
• Yamamoto, T., et al.: Chem. Pharm. Bull., 45, 1282 (1989)