2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]acetamide

• ChemBase编号: 641872
• 分子式: C13H19N3O4S
• 平均质量: 313.37266
• 单一同位素质量: 313.1096271
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)NCC1CS(=O)(=O)CC1
• Canonical SMILES: O=C(Cc1c(C)nc([nH]c1=O)C)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C13H19N3O4S/c1-8-11(13(18)16-9(2)15-8)5-12(17)14-6-10-3-4-21(19,20)7-10/h10H,3-7H2,1-2H3,(H,14,17)(H,15,16,18)
• InChIKey: RITANYDDEZJJBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]acetamide
• IUPAC传统名: 2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]acetamide
• 别名: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.2171955
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4728503
• LogD (pH = 7.4): -2.4785805
• Log P: -2.4727683
• 摩尔折射率: 78.4594 cm^3
• 极化性: 30.408545 Å^3
• 极化表面积: 104.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.85
• LOG S: -1.22
• 极化表面积: 108.99 Å^2
• 可自由旋转的化学键: 4