N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide

• ChemBase编号: 663078
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)c1cc(C#CC(O)(C)C)ccc1
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNC(=O)c1cccc(c1)C#CC(O)(C)C
• InChI: InChI=1S/C20H23N3O3/c1-14-12-15(2)23(19(25)22-14)11-10-21-18(24)17-7-5-6-16(13-17)8-9-20(3,4)26/h5-7,12-13,26H,10-11H2,1-4H3,(H,21,24)
• InChIKey: BAVIGWKTKDZKAO-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]-3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide
• 别名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.672439
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3151003
• LogD (pH = 7.4): 1.3151003
• Log P: 1.3151006
• 摩尔折射率: 99.84 cm^3
• 极化性: 37.58622 Å^3
• 极化表面积: 82.0 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: 2
• Log P: 0.65
• LOG S: -2.33
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 6