N-(diaminophosphoryl)cyclohexanamine

• ChemBase编号: 165216
• 分子式: C6H16N3OP
• 平均质量: 177.184501
• 单一同位素质量: 177.10309878
• SMILES: C1CCCC(C1)NP(=O)(N)N
• Canonical SMILES: NP(=O)(NC1CCCCC1)N
• InChI: InChI=1S/C6H16N3OP/c7-11(8,10)9-6-4-2-1-3-5-6/h6H,1-5H2,(H5,7,8,9,10)
• InChIKey: KMZNLGQARIPHIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(diaminophosphoryl)cyclohexanamine
• IUPAC传统名: N-(diaminophosphoryl)cyclohexanamine
• 别名: N-Cyclohexyl-phosphoric Triamide; N-Cyclohexylphosphoric Triamide

登记号

• CAS号: 25316-51-2
• PubChem SID: 162259349
• PubChem CID: 179450

理论计算性质

• Acid pKa: 15.853253
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.72178864
• LogD (pH = 7.4): -0.7217851
• Log P: -0.72178507
• 摩尔折射率: 45.169 cm^3
• 极化性: 18.91973 Å^3
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Water
• 外观: White Solid
• 熔点: 113-116°C

详细说明

Toronto Research Chemicals - C988090

A novel phosphoric triamide urease inhibitor.

参考文献

• Cates, L.A., et al.: J. Med. Chem., 13,301 (1970)