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

• ChemBase编号: 368789
• 分子式: C24H27N5O5S
• 平均质量: 497.56668
• 单一同位素质量: 497.17328999
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)CSc2ncccn2)CC1)CC)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CCC1(NC(=O)N(C1=O)Cc1ccc2c(c1)OCO2)C1CCN(CC1)C(=O)CSc1ncccn1
• InChI: InChI=1S/C24H27N5O5S/c1-2-24(17-6-10-28(11-7-17)20(30)14-35-22-25-8-3-9-26-22)21(31)29(23(32)27-24)13-16-4-5-18-19(12-16)34-15-33-18/h3-5,8-9,12,17H,2,6-7,10-11,13-15H2,1H3,(H,27,32)
• InChIKey: KPAYPVYQSMXJIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.871361
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.7493755
• LogD (pH = 7.4): 1.749296
• Log P: 1.7494417
• 摩尔折射率: 128.8609 cm^3
• 极化性: 49.868526 Å^3
• 极化表面积: 113.96 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: 7
• 质子供体: 1
• Log P: 1.3
• LOG S: -4.38
• 极化表面积: 113.96 Å^2
• 可自由旋转的化学键: 6