3-(2,5-dioxoimidazolidin-4-yl)-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}propanamide

• ChemBase编号: 865203
• 分子式: C12H17N5O3S
• 平均质量: 311.36008
• 单一同位素质量: 311.10521043
• SMILES: N1C(=O)NC(C1=O)CCC(=O)NCc1n(c(nc1)SC)C
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C12H17N5O3S/c1-17-7(6-14-12(17)21-2)5-13-9(18)4-3-8-10(19)16-11(20)15-8/h6,8H,3-5H2,1-2H3,(H,13,18)(H2,15,16,19,20)
• InChIKey: FONAKGXAKXFTQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dioxoimidazolidin-4-yl)-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}propanamide
• IUPAC传统名: 3-(2,5-dioxoimidazolidin-4-yl)-N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}propanamide
• 别名: 3-(2,5-dioxo-4-imidazolidinyl)-N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 9.634797
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.85052377
• LogD (pH = 7.4): -0.7595806
• Log P: -0.75572604
• 摩尔折射率: 77.6231 cm^3
• 极化性: 29.729965 Å^3
• 极化表面积: 105.12 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: 3
• Log P: -1.76
• LOG S: -1.28
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 6