2-[4-(5-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-N-phenylacetamide

• ChemBase编号: 727281
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(nc(ncc1CC)C)N1CCN(CC(=O)Nc2ccccc2)CC1
• Canonical SMILES: CCc1cnc(nc1N1CCN(CC1)CC(=O)Nc1ccccc1)C
• InChI: InChI=1S/C19H25N5O/c1-3-16-13-20-15(2)21-19(16)24-11-9-23(10-12-24)14-18(25)22-17-7-5-4-6-8-17/h4-8,13H,3,9-12,14H2,1-2H3,(H,22,25)
• InChIKey: XPXBMPIUYPAGLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-N-phenylacetamide
• IUPAC传统名: 2-[4-(5-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-N-phenylacetamide
• 别名: 2-[4-(5-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-N-phenylacetamide

理论计算性质

JChem

• Acid pKa: 13.501005
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0587883
• LogD (pH = 7.4): 3.1151965
• Log P: 3.145226
• 摩尔折射率: 102.143 cm^3
• 极化性: 37.682697 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 2.35
• LOG S: -3.68
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5