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

• ChemBase编号: 778367
• 分子式: C13H19N3O5S
• 平均质量: 329.37206
• 单一同位素质量: 329.10454172
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N(C1CS(=O)(=O)CC1)CC)C
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)C(=O)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C13H19N3O5S/c1-3-16(10-4-5-22(20,21)8-10)11(17)6-9-7-14-13(19)15(2)12(9)18/h7,10H,3-6,8H2,1-2H3,(H,14,19)
• InChIKey: XXBKOIMLIMFWEK-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-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-2-(1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)acetamide
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 10.557973
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3344402
• LogD (pH = 7.4): -2.3347347
• Log P: -2.3344364
• 摩尔折射率: 78.4047 cm^3
• 极化性: 30.959614 Å^3
• 极化表面积: 103.86 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: 1
• Log P: -1.23
• LOG S: -1.86
• 极化表面积: 109.31 Å^2
• 可自由旋转的化学键: 4