N-[3-(1,3,6-trimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)phenyl]acetamide

• ChemBase编号: 774024
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: n1(c(=O)c(c(n(c1=O)C)C)c1cc(NC(=O)C)ccc1)C
• Canonical SMILES: CC(=O)Nc1cccc(c1)c1c(C)n(C)c(=O)n(c1=O)C
• InChI: InChI=1S/C15H17N3O3/c1-9-13(14(20)18(4)15(21)17(9)3)11-6-5-7-12(8-11)16-10(2)19/h5-8H,1-4H3,(H,16,19)
• InChIKey: SLWFQFUQIHPSLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1,3,6-trimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)phenyl]acetamide
• IUPAC传统名: N-[3-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]acetamide
• 别名: N-[3-(1,3,6-trimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.149263
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.699932
• LogD (pH = 7.4): 0.6999319
• Log P: 0.699932
• 摩尔折射率: 80.8969 cm^3
• 极化性: 29.63323 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.11
• 极化表面积: 73.1 Å^2
• 可自由旋转的化学键: 2