2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[2-(2,5-dimethylphenoxy)ethyl]-N-methylacetamide

• ChemBase编号: 582727
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N(CCOc1c(ccc(c1)C)C)C
• Canonical SMILES: Cc1ccc(c(c1)OCCN(C(=O)Cc1c(C)nc([nH]c1=O)C)C)C
• InChI: InChI=1S/C19H25N3O3/c1-12-6-7-13(2)17(10-12)25-9-8-22(5)18(23)11-16-14(3)20-15(4)21-19(16)24/h6-7,10H,8-9,11H2,1-5H3,(H,20,21,24)
• InChIKey: BRHNDQVOICZOBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[2-(2,5-dimethylphenoxy)ethyl]-N-methylacetamide
• IUPAC传统名: 2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-[2-(2,5-dimethylphenoxy)ethyl]-N-methylacetamide
• 别名: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[2-(2,5-dimethylphenoxy)ethyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 9.21718
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.524082
• LogD (pH = 7.4): 1.5183555
• Log P: 1.524168
• 摩尔折射率: 98.0425 cm^3
• 极化性: 36.972294 Å^3
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.23
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 6