2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-[(5-methylthiophen-2-yl)methyl]acetamide

• ChemBase编号: 425848
• 分子式: C13H15N3O3S
• 平均质量: 293.3415
• 单一同位素质量: 293.08341236
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)NCc1sc(cc1)C)C
• Canonical SMILES: Cn1c(=O)c(CC(=O)NCc2ccc(s2)C)c[nH]c1=O
• InChI: InChI=1S/C13H15N3O3S/c1-8-3-4-10(20-8)7-14-11(17)5-9-6-15-13(19)16(2)12(9)18/h3-4,6H,5,7H2,1-2H3,(H,14,17)(H,15,19)
• InChIKey: TYRIGDMMQZDBOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-[(5-methylthiophen-2-yl)methyl]acetamide
• IUPAC传统名: 2-(1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)-N-[(5-methylthiophen-2-yl)methyl]acetamide
• 别名: 2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-[(5-methyl-2-thienyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 10.55921
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5882075
• LogD (pH = 7.4): 0.58791375
• Log P: 0.5882112
• 摩尔折射率: 74.7672 cm^3
• 极化性: 28.231823 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 1.0
• LOG S: -2.19
• 极化表面积: 83.96 Å^2
• 可自由旋转的化学键: 4