2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}acetamide

• ChemBase编号: 676978
• 分子式: C13H19N5O3S
• 平均质量: 325.38666
• 单一同位素质量: 325.12086049
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCCSc1n(ccn1)C)C)C
• Canonical SMILES: O=C(CC1N(C)C(=O)N(C1=O)C)NCCSc1nccn1C
• InChI: InChI=1S/C13H19N5O3S/c1-16-6-4-15-12(16)22-7-5-14-10(19)8-9-11(20)18(3)13(21)17(9)2/h4,6,9H,5,7-8H2,1-3H3,(H,14,19)
• InChIKey: UDPORTMXEPANQR-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-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}acetamide
• IUPAC传统名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}acetamide
• 别名: 2-(1,3-dimethyl-2,5-dioxo-4-imidazolidinyl)-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.177305
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8771146
• LogD (pH = 7.4): -0.70236045
• Log P: -0.6994739
• 摩尔折射率: 82.4636 cm^3
• 极化性: 31.557962 Å^3
• 极化表面积: 87.54 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: -1.42
• LOG S: -1.67
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 6