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

• ChemBase编号: 713927
• 分子式: C15H23N3O4S
• 平均质量: 341.42582
• 单一同位素质量: 341.14092723
• SMILES: c1(c(=O)[nH]c(nc1C)CC)CC(=O)N(C1CS(=O)(=O)CC1)CC
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)C(=O)Cc1c(C)nc([nH]c1=O)CC
• InChI: InChI=1S/C15H23N3O4S/c1-4-13-16-10(3)12(15(20)17-13)8-14(19)18(5-2)11-6-7-23(21,22)9-11/h11H,4-9H2,1-3H3,(H,16,17,20)
• InChIKey: YGYVMHZQKOWALG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.187852
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3093851
• LogD (pH = 7.4): -1.315512
• Log P: -1.309297
• 摩尔折射率: 87.3344 cm^3
• 极化性: 34.062405 Å^3
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.63
• LOG S: -2.46
• 极化表面积: 100.2 Å^2
• 可自由旋转的化学键: 5