5-ethyl-3-(2-methylprop-2-en-1-yl)-5-{1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 345216
• 分子式: C19H26N4O3S2
• 平均质量: 422.56474
• 单一同位素质量: 422.14463271
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2nc(sc2)SC)CC1)CC)CC(=C)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CC(=C)C)C1CCN(CC1)C(=O)c1csc(n1)SC
• InChI: InChI=1S/C19H26N4O3S2/c1-5-19(16(25)23(10-12(2)3)17(26)21-19)13-6-8-22(9-7-13)15(24)14-11-28-18(20-14)27-4/h11,13H,2,5-10H2,1,3-4H3,(H,21,26)
• InChIKey: DAPPNEJSKQZYKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-3-(2-methylprop-2-en-1-yl)-5-{1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 5-ethyl-3-(2-methylprop-2-en-1-yl)-5-{1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 5-ethyl-3-(2-methyl-2-propen-1-yl)-5-(1-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}-4-piperidinyl)-2,4-imidazolidinedione

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.82
• LOG S: -5.38
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.8408954
• LogD (pH = 7.4): 2.8407533
• Log P: 2.840897
• 摩尔折射率: 110.6495 cm^3
• 极化性: 42.448456 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.874885
• 质子受体: 4