2-N-cyclohexyl-1,3,5-triazine-2,4-diamine hydrochloride

• ChemBase编号: 111637
• 分子式: C9H16ClN5
• 平均质量: 229.70984
• 单一同位素质量: 229.10942322
• SMILES: Cl.Nc1ncnc(NC2CCCCC2)n1
• Canonical SMILES: Nc1ncnc(n1)NC1CCCCC1.Cl
• InChI: InChI=1S/C9H15N5.ClH/c10-8-11-6-12-9(14-8)13-7-4-2-1-3-5-7;/h6-7H,1-5H2,(H3,10,11,12,13,14);1H
• InChIKey: MEZQYQPWXDMEHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-N-cyclohexyl-1,3,5-triazine-2,4-diamine hydrochloride
• IUPAC传统名: 2-N-cyclohexyl-1,3,5-triazine-2,4-diamine hydrochloride
• 别名: 2-AMINO-4-CYCLOHEXYLAMINO-1,3,5-TRIAZINE HYDROCHLORIDE

登记号

• CAS号: 645-20-5
• PubChem SID: 162089696
• PubChem CID: 25021229

理论计算性质

• Acid pKa: 14.628854
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.375584
• LogD (pH = 7.4): 1.6514354
• Log P: 1.6564268
• 摩尔折射率: 58.322 cm^3
• 极化性: 20.262327 Å^3
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 05220136

MP Biomedicals Rare Chemical collection