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

• ChemBase编号: 432160
• 分子式: C24H25N5O3S2
• 平均质量: 495.617
• 单一同位素质量: 495.13988169
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2nc(sc2)c2sccc2)CC1)CC)Cc1ncccc1
• Canonical SMILES: CCC1(NC(=O)N(C1=O)Cc1ccccn1)C1CCN(CC1)C(=O)c1csc(n1)c1cccs1
• InChI: InChI=1S/C24H25N5O3S2/c1-2-24(22(31)29(23(32)27-24)14-17-6-3-4-10-25-17)16-8-11-28(12-9-16)21(30)18-15-34-20(26-18)19-7-5-13-33-19/h3-7,10,13,15-16H,2,8-9,11-12,14H2,1H3,(H,27,32)
• InChIKey: MMPKIUXTJSAHDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.966254
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9269238
• LogD (pH = 7.4): 2.9436736
• Log P: 2.9440098
• 摩尔折射率: 138.8976 cm^3
• 极化性: 49.88175 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: 1.96
• LOG S: -6.37
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 5