5-ethyl-5-[1-(2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}acetyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 372233
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: N1C(=O)C(NC1=O)(C1CCN(C(=O)Cc2n3c(=NCC3)sc2)CC1)CC
• Canonical SMILES: CCC1(NC(=O)NC1=O)C1CCN(CC1)C(=O)Cc1csc2=NCCn12
• InChI: InChI=1S/C17H23N5O3S/c1-2-17(14(24)19-15(25)20-17)11-3-6-21(7-4-11)13(23)9-12-10-26-16-18-5-8-22(12)16/h10-11H,2-9H2,1H3,(H2,19,20,24,25)
• InChIKey: HJFUJILMGKTQLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-5-[1-(2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}acetyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 5-ethyl-5-[1-(2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}acetyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 5-[1-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylacetyl)piperidin-4-yl]-5-ethylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.17389
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0275344
• LogD (pH = 7.4): -0.41366646
• Log P: -0.3951034
• 摩尔折射率: 98.9908 cm^3
• 极化性: 37.5519 Å^3
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.07
• LOG S: -3.32
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 4