3,7-diethyl-2-imino-3,7-dimethyl-2H,3H,5H,6H,7H-imidazo[1,2-c]imidazolidin-5-one

• ChemBase编号: 237017
• 分子式: C11H18N4O
• 平均质量: 222.28682
• 单一同位素质量: 222.14806122
• SMILES: N12C(=NC(=N)C2(CC)C)C(NC1=O)(CC)C
• Canonical SMILES: CCC1(C)NC(=O)N2C1=NC(=N)C2(C)CC
• InChI: InChI=1S/C11H18N4O/c1-5-10(3)8-13-7(12)11(4,6-2)15(8)9(16)14-10/h12H,5-6H2,1-4H3,(H,14,16)
• InChIKey: RXYSIYYOAXVIPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,7-diethyl-2-imino-3,7-dimethyl-2H,3H,5H,6H,7H-imidazo[1,2-c]imidazolidin-5-one
• IUPAC传统名: 3,7-diethyl-2-imino-3,7-dimethyl-6H-imidazo[1,2-c]imidazolidin-5-one
• 别名: 3,7-diethyl-2-imino-3,7-dimethyl-2H,3H,5H,6H,7H-imidazo[1,2-c]imidazolidin-5-one

登记号

• MDL号: MFCD22196659
• PubChem SID: 164292927
• PubChem CID: 71755839

理论计算性质

• Acid pKa: 12.871656
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1485798
• LogD (pH = 7.4): 1.1509856
• Log P: 1.1510177
• 摩尔折射率: 70.9411 cm^3
• 极化性: 23.351833 Å^3
• 极化表面积: 68.55 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): 1.072

产品相关信息

• 纯度: 95%