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

• ChemBase编号: 237018
• 分子式: C13H22N4O
• 平均质量: 250.33998
• 单一同位素质量: 250.17936134
• SMILES: N12C(=NC(=N)C2(CC)CC)C(NC1=O)(CC)CC
• Canonical SMILES: CCC1(CC)NC(=O)N2C1=NC(=N)C2(CC)CC
• InChI: InChI=1S/C13H22N4O/c1-5-12(6-2)10-15-9(14)13(7-3,8-4)17(10)11(18)16-12/h14H,5-8H2,1-4H3,(H,16,18)
• InChIKey: GDCVIFYBIOMXBA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD22196660
• PubChem SID: 164292928
• PubChem CID: 71755840

理论计算性质

• Acid pKa: 12.846172
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1930804
• LogD (pH = 7.4): 2.1960235
• Log P: 2.1960626
• 摩尔折射率: 79.9891 cm^3
• 极化性: 27.02404 Å^3
• 极化表面积: 68.55 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

• 疏水性(logP): 2.13

产品相关信息

• 纯度: 95%