5-(1-{imidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)-5-propyl-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 356390
• 分子式: C25H29N5O3S
• 平均质量: 479.59446
• 单一同位素质量: 479.19911081
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2nc3n(c2)cccc3)CC1)CCC)CCc1sccc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCc1cccs1)C1CCN(CC1)C(=O)c1nc2n(c1)cccc2
• InChI: InChI=1S/C25H29N5O3S/c1-2-11-25(23(32)30(24(33)27-25)15-10-19-6-5-16-34-19)18-8-13-28(14-9-18)22(31)20-17-29-12-4-3-7-21(29)26-20/h3-7,12,16-18H,2,8-11,13-15H2,1H3,(H,27,33)
• InChIKey: VSBVFEUIRMTXIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{imidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)-5-propyl-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-(1-{imidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)-5-propyl-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-[1-(imidazo[1,2-a]pyridin-2-ylcarbonyl)-4-piperidinyl]-5-propyl-3-[2-(2-thienyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.271745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0474246
• LogD (pH = 7.4): 3.0517995
• Log P: 3.0519142
• 摩尔折射率: 130.6115 cm^3
• 极化性: 49.31993 Å^3
• 极化表面积: 87.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.5
• LOG S: -6.82
• 极化表面积: 87.02 Å^2
• 可自由旋转的化学键: 5