N-[(2-tert-butyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-N'-(2,5-dimethylphenyl)ethanediamide

• ChemBase编号: 779733
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1([nH]c(=O)cc(n1)CNC(=O)C(=O)Nc1c(ccc(c1)C)C)C(C)(C)C
• Canonical SMILES: Cc1ccc(c(c1)NC(=O)C(=O)NCc1cc(=O)[nH]c(n1)C(C)(C)C)C
• InChI: InChI=1S/C19H24N4O3/c1-11-6-7-12(2)14(8-11)22-17(26)16(25)20-10-13-9-15(24)23-18(21-13)19(3,4)5/h6-9H,10H2,1-5H3,(H,20,25)(H,22,26)(H,21,23,24)
• InChIKey: LYUIAXSXCPICLL-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]-N'-(2,5-dimethylphenyl)ethanediamide
• IUPAC传统名: N-[(2-tert-butyl-6-oxo-1H-pyrimidin-4-yl)methyl]-N'-(2,5-dimethylphenyl)ethanediamide
• 别名: N-[(2-tert-butyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-N'-(2,5-dimethylphenyl)ethanediamide

理论计算性质

JChem

• Acid pKa: 9.188134
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.578233
• LogD (pH = 7.4): 2.5721042
• Log P: 2.5783188
• 摩尔折射率: 101.6708 cm^3
• 极化性: 37.50393 Å^3
• 极化表面积: 99.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.01
• LOG S: -2.66
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 5