3-[2-(4-methoxyphenyl)ethyl]-5-methyl-5-{1-[2-(pyrimidin-2-ylsulfanyl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 608025
• 分子式: C24H29N5O4S
• 平均质量: 483.58316
• 单一同位素质量: 483.19402543
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)CSc2ncccn2)CC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)NC(C1=O)(C)C1CCN(CC1)C(=O)CSc1ncccn1
• InChI: InChI=1S/C24H29N5O4S/c1-24(18-9-13-28(14-10-18)20(30)16-34-22-25-11-3-12-26-22)21(31)29(23(32)27-24)15-8-17-4-6-19(33-2)7-5-17/h3-7,11-12,18H,8-10,13-16H2,1-2H3,(H,27,32)
• InChIKey: WEDCYVUHVNXXFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-methoxyphenyl)ethyl]-5-methyl-5-{1-[2-(pyrimidin-2-ylsulfanyl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 3-[2-(4-methoxyphenyl)ethyl]-5-methyl-5-{1-[2-(pyrimidin-2-ylsulfanyl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 3-[2-(4-methoxyphenyl)ethyl]-5-methyl-5-{1-[(2-pyrimidinylthio)acetyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.082227
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7346102
• LogD (pH = 7.4): 1.7345858
• Log P: 1.7346758
• 摩尔折射率: 129.7882 cm^3
• 极化性: 49.881622 Å^3
• 极化表面积: 104.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.3
• LOG S: -5.53
• 极化表面积: 104.73 Å^2
• 可自由旋转的化学键: 7