2-(1-aminocyclohexyl)-5-ethyl-6-methyl-1,4-dihydropyrimidin-4-one hydrochloride

• ChemBase编号: 277752
• 分子式: C13H22ClN3O
• 平均质量: 271.78628
• 单一同位素质量: 271.14514002
• SMILES: n1c([nH]c(c(c1=O)CC)C)C1(N)CCCCC1.Cl
• Canonical SMILES: CCc1c(=O)nc([nH]c1C)C1(N)CCCCC1.Cl
• InChI: InChI=1S/C13H21N3O.ClH/c1-3-10-9(2)15-12(16-11(10)17)13(14)7-5-4-6-8-13;/h3-8,14H2,1-2H3,(H,15,16,17);1H
• InChIKey: HKPLQUFDOODIJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-aminocyclohexyl)-5-ethyl-6-methyl-1,4-dihydropyrimidin-4-one hydrochloride
• IUPAC传统名: 2-(1-aminocyclohexyl)-5-ethyl-6-methyl-1H-pyrimidin-4-one hydrochloride
• 别名: 2-(1-aminocyclohexyl)-5-ethyl-6-methyl-1,4-dihydropyrimidin-4-one hydrochloride

登记号

• MDL号: MFCD19982423
• PubChem SID: 164333662
• PubChem CID: 53619446

理论计算性质

• Acid pKa: 7.433844
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3337386
• LogD (pH = 7.4): 0.07680935
• Log P: 0.28546548
• 摩尔折射率: 68.3406 cm^3
• 极化性: 26.435537 Å^3
• 极化表面积: 67.48 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

• 疏水性(logP): 1.681

产品相关信息

• 纯度: 95%