N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetamide

• ChemBase编号: 846889
• 分子式: C13H17N5O2S2
• 平均质量: 339.43638
• 单一同位素质量: 339.08236681
• SMILES: [nH]1c(nc(cc1=O)C)SCC(=O)NCCSc1n(ccn1)C
• Canonical SMILES: O=C(CSc1nc(C)cc(=O)[nH]1)NCCSc1nccn1C
• InChI: InChI=1S/C13H17N5O2S2/c1-9-7-10(19)17-12(16-9)22-8-11(20)14-4-6-21-13-15-3-5-18(13)2/h3,5,7H,4,6,8H2,1-2H3,(H,14,20)(H,16,17,19)
• InChIKey: BKRFXRYGNZZHEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetamide
• IUPAC传统名: 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}acetamide
• 别名: N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 8.703289
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4321189
• LogD (pH = 7.4): 0.5884824
• Log P: 0.6100009
• 摩尔折射率: 90.4151 cm^3
• 极化性: 33.868584 Å^3
• 极化表面积: 88.38 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: 4
• 质子供体: 2
• Log P: 0.89
• LOG S: -2.44
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 7