3-(3-aminopropyl)-5-ethyl-5-methylimidazolidine-2,4-dione

• ChemBase编号: 273731
• 分子式: C9H17N3O2
• 平均质量: 199.25018
• 单一同位素质量: 199.1320768
• SMILES: N1(C(=O)NC(C1=O)(CC)C)CCCN
• Canonical SMILES: NCCCN1C(=O)NC(C1=O)(C)CC
• InChI: InChI=1S/C9H17N3O2/c1-3-9(2)7(13)12(6-4-5-10)8(14)11-9/h3-6,10H2,1-2H3,(H,11,14)
• InChIKey: BCXXJKJRCIVLAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-aminopropyl)-5-ethyl-5-methylimidazolidine-2,4-dione
• IUPAC传统名: 3-(3-aminopropyl)-5-ethyl-5-methylimidazolidine-2,4-dione
• 别名: 3-(3-aminopropyl)-5-ethyl-5-methylimidazolidine-2,4-dione

登记号

• MDL号: MFCD09803209
• PubChem SID: 164329641
• PubChem CID: 20114903

理论计算性质

• Acid pKa: 11.93033
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.4480023
• LogD (pH = 7.4): -2.723263
• Log P: -0.43951595
• 摩尔折射率: 52.4892 cm^3
• 极化性: 20.556536 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 63 - 65°C
• 疏水性(logP): 0.265

产品相关信息

• 纯度: 95%