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

• ChemBase编号: 426753
• 分子式: C21H25N5O3S2
• 平均质量: 459.5849
• 单一同位素质量: 459.13988169
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2nc(sc2)SC)CC1)CC)Cc1ncccc1
• Canonical SMILES: CCC1(NC(=O)N(C1=O)Cc1ccccn1)C1CCN(CC1)C(=O)c1csc(n1)SC
• InChI: InChI=1S/C21H25N5O3S2/c1-3-21(18(28)26(19(29)24-21)12-15-6-4-5-9-22-15)14-7-10-25(11-8-14)17(27)16-13-31-20(23-16)30-2/h4-6,9,13-14H,3,7-8,10-12H2,1-2H3,(H,24,29)
• InChIKey: APYWWYMPHXGQEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.65669
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4374712
• LogD (pH = 7.4): 2.4541013
• Log P: 2.4545586
• 摩尔折射率: 119.1383 cm^3
• 极化性: 45.86503 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.13
• LOG S: -5.76
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 4