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

• ChemBase编号: 493615
• 分子式: C24H25N5O3S2
• 平均质量: 495.617
• 单一同位素质量: 495.13988169
• SMILES: N1(C(=O)C(NC1=O)(c1ncccc1)C1CCN(C(=O)c2nc(sc2)C)CC1)CCc1sccc1
• Canonical SMILES: O=C1NC(C(=O)N1CCc1cccs1)(C1CCN(CC1)C(=O)c1csc(n1)C)c1ccccn1
• InChI: InChI=1S/C24H25N5O3S2/c1-16-26-19(15-34-16)21(30)28-11-7-17(8-12-28)24(20-6-2-3-10-25-20)22(31)29(23(32)27-24)13-9-18-5-4-14-33-18/h2-6,10,14-15,17H,7-9,11-13H2,1H3,(H,27,32)
• InChIKey: GIJUZYBJMGKWIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 49.121586 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
• Acid pKa: 10.144768
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6098742
• LogD (pH = 7.4): 2.6153672
• Log P: 2.61622
• 摩尔折射率: 128.5923 cm^3

Provided by Chembridge

• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 1.01
• LOG S: -6.9