2-N-cyclohexyl-6-[(trifluoromethyl)sulfanyl]-1,3,5-triazine-2,4-diamine

• ChemBase编号: 37121
• 分子式: C10H14F3N5S
• 平均质量: 293.3118696
• 单一同位素质量: 293.09220113
• SMILES: c1(nc(nc(n1)N)NC1CCCCC1)SC(F)(F)F
• Canonical SMILES: Nc1nc(NC2CCCCC2)nc(n1)SC(F)(F)F
• InChI: InChI=1S/C10H14F3N5S/c11-10(12,13)19-9-17-7(14)16-8(18-9)15-6-4-2-1-3-5-6/h6H,1-5H2,(H3,14,15,16,17,18)
• InChIKey: WUUGYKXAOBNSKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-N-cyclohexyl-6-[(trifluoromethyl)sulfanyl]-1,3,5-triazine-2,4-diamine
• IUPAC传统名: 2-N-cyclohexyl-6-[(trifluoromethyl)sulfanyl]-1,3,5-triazine-2,4-diamine
• 别名: N-Cyclohexyl-6-[(trifluoromethyl)thio]-1,3,5-triazine-2,4-diamine

登记号

• MDL号: MFCD12028097
• PubChem SID: 161000428
• PubChem CID: 25220464

理论计算性质

• Acid pKa: 14.355565
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.272292
• LogD (pH = 7.4): 4.3035254
• Log P: 4.303939
• 摩尔折射率: 71.2535 cm^3
• 极化性: 24.65192 Å^3
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false