5-ethyl-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-(piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 792493
• 分子式: C16H24N4O2S
• 平均质量: 336.45236
• 单一同位素质量: 336.16199703
• SMILES: N1(C(=O)NC(C1=O)(C1CCNCC1)CC)Cc1nc(sc1)CC
• Canonical SMILES: CCc1scc(n1)CN1C(=O)NC(C1=O)(CC)C1CCNCC1
• InChI: InChI=1S/C16H24N4O2S/c1-3-13-18-12(10-23-13)9-20-14(21)16(4-2,19-15(20)22)11-5-7-17-8-6-11/h10-11,17H,3-9H2,1-2H3,(H,19,22)
• InChIKey: UNNBZCULVODPOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.32599
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8884572
• LogD (pH = 7.4): -1.2176824
• Log P: 1.0971216
• 摩尔折射率: 88.2662 cm^3
• 极化性: 34.493538 Å^3
• 极化表面积: 74.33 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: 2
• Log P: 1.64
• LOG S: -3.05
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5