5-ethyl-5-{1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 701704
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: N1C(=O)C(NC1=O)(C1CCN(Cc2[nH]c(nc2C)CC)CC1)CC
• Canonical SMILES: CCC1(NC(=O)NC1=O)C1CCN(CC1)Cc1[nH]c(nc1C)CC
• InChI: InChI=1S/C17H27N5O2/c1-4-14-18-11(3)13(19-14)10-22-8-6-12(7-9-22)17(5-2)15(23)20-16(24)21-17/h12H,4-10H2,1-3H3,(H,18,19)(H2,20,21,23,24)
• InChIKey: PAPBNIFFHHMYBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-5-{1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 5-ethyl-5-{1-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 5-ethyl-5-{1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.183106
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.1944938
• LogD (pH = 7.4): -0.0029219643
• Log P: 0.68540597
• 摩尔折射率: 91.4018 cm^3
• 极化性: 35.278458 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.38
• LOG S: -1.96
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 5