N-[(2-tert-butyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]acetamide

• ChemBase编号: 658788
• 分子式: C11H17N3O2
• 平均质量: 223.27158
• 单一同位素质量: 223.1320768
• SMILES: c1([nH]c(=O)cc(n1)CNC(=O)C)C(C)(C)C
• Canonical SMILES: CC(=O)NCc1cc(=O)[nH]c(n1)C(C)(C)C
• InChI: InChI=1S/C11H17N3O2/c1-7(15)12-6-8-5-9(16)14-10(13-8)11(2,3)4/h5H,6H2,1-4H3,(H,12,15)(H,13,14,16)
• InChIKey: URRWTRCQLQFYRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-tert-butyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]acetamide
• IUPAC传统名: N-[(2-tert-butyl-6-oxo-1H-pyrimidin-4-yl)methyl]acetamide
• 别名: N-[(2-tert-butyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]acetamide

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.191407
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.15748793
• LogD (pH = 7.4): 0.15141523
• Log P: 0.15758002
• 摩尔折射率: 61.5162 cm^3
• 极化性: 23.18978 Å^3
• 极化表面积: 70.56 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 2
• Log P: -0.66
• LOG S: -1.58
• 极化表面积: 74.85 Å^2