N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-2,3,5,6-tetramethylbenzamide

• ChemBase编号: 783581
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)c1c(c(cc(c1C)C)C)C
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNC(=O)c1c(C)c(C)cc(c1C)C
• InChI: InChI=1S/C19H25N3O2/c1-11-9-12(2)16(6)17(15(11)5)18(23)20-7-8-22-14(4)10-13(3)21-19(22)24/h9-10H,7-8H2,1-6H3,(H,20,23)
• InChIKey: PMGIRTMDFKTXEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-2,3,5,6-tetramethylbenzamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-2,3,5,6-tetramethylbenzamide
• 别名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-2,3,5,6-tetramethylbenzamide

理论计算性质

JChem

• Acid pKa: 15.75735
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9651396
• LogD (pH = 7.4): 2.96514
• Log P: 2.9651403
• 摩尔折射率: 98.5 cm^3
• 极化性: 35.916363 Å^3
• 极化表面积: 61.77 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: 1
• Log P: 2.39
• LOG S: -3.63
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 4