2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[2-(pyridin-2-ylsulfanyl)ethyl]acetamide

• ChemBase编号: 499163
• 分子式: C14H18N4O3S
• 平均质量: 322.38272
• 单一同位素质量: 322.10996146
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCCSc1ncccc1)C)C
• Canonical SMILES: O=C(CC1N(C)C(=O)N(C1=O)C)NCCSc1ccccn1
• InChI: InChI=1S/C14H18N4O3S/c1-17-10(13(20)18(2)14(17)21)9-11(19)15-7-8-22-12-5-3-4-6-16-12/h3-6,10H,7-9H2,1-2H3,(H,15,19)
• InChIKey: DMBMEPIZBKWPPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[2-(pyridin-2-ylsulfanyl)ethyl]acetamide
• IUPAC传统名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[2-(pyridin-2-ylsulfanyl)ethyl]acetamide
• 别名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[2-(pyridin-2-ylthio)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.168584
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.115715995
• LogD (pH = 7.4): -0.11219009
• Log P: -0.112144865
• 摩尔折射率: 83.2954 cm^3
• 极化性: 32.0313 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.09
• LOG S: -1.93
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6