6-heptadecyl-1,3,5-triazine-2,4-diamine

• ChemBase编号: 111305
• 分子式: C20H39N5
• 平均质量: 349.55716
• 单一同位素质量: 349.32054627
• SMILES: CCCCCCCCCCCCCCCCCc1nc(N)nc(N)n1
• Canonical SMILES: CCCCCCCCCCCCCCCCCc1nc(N)nc(n1)N
• InChI: InChI=1S/C20H39N5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-19(21)25-20(22)24-18/h2-17H2,1H3,(H4,21,22,23,24,25)
• InChIKey: YZVJFFKAKLWXOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-heptadecyl-1,3,5-triazine-2,4-diamine
• IUPAC传统名: 6-heptadecyl-1,3,5-triazine-2,4-diamine
• 别名: STEAROGUANAMINE; 2,4-DIAMINO-6-HEPTADECYL-S-TRIAZINE

登记号

• CAS号: 2533-20-2
• PubChem SID: 162096642
• PubChem CID: 17329

理论计算性质

• Acid pKa: 15.7950945
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.6237063
• LogD (pH = 7.4): 6.8223863
• Log P: 6.9540186
• 摩尔折射率: 110.0807 cm^3
• 极化性: 41.159603 Å^3
• 极化表面积: 90.71 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: false

详细说明

MP Biomedicals - 05224599

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05218584

MP Biomedicals Rare Chemical collection