2-ethyl-6-methyl-5-{2-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 552810
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(c(=O)[nH]c(nc1C)CC)CC(=O)N1C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: CCc1nc(C)c(c(=O)[nH]1)CC(=O)N1CCN(CC1C)c1ccccc1C
• InChI: InChI=1S/C21H28N4O2/c1-5-19-22-16(4)17(21(27)23-19)12-20(26)25-11-10-24(13-15(25)3)18-9-7-6-8-14(18)2/h6-9,15H,5,10-13H2,1-4H3,(H,22,23,27)
• InChIKey: IXRHOZJUMIZMGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-6-methyl-5-{2-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-ethyl-6-methyl-5-{2-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl}-3H-pyrimidin-4-one
• 别名: 2-ethyl-6-methyl-5-{2-[2-methyl-4-(2-methylphenyl)-1-piperazinyl]-2-oxoethyl}-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.187853
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2134595
• LogD (pH = 7.4): 2.215725
• Log P: 2.2220478
• 摩尔折射率: 108.0434 cm^3
• 极化性: 40.46099 Å^3
• 极化表面积: 65.01 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: 2.58
• LOG S: -4.09
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4