5-{2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-2-oxoethyl}-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 713911
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1CC(N(CC1)c1ccc(cc1)OC)(C)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1(C)C)C(=O)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C20H26N4O3/c1-14-21-12-15(19(26)22-14)11-18(25)23-9-10-24(20(2,3)13-23)16-5-7-17(27-4)8-6-16/h5-8,12H,9-11,13H2,1-4H3,(H,21,22,26)
• InChIKey: DQTLTZREOQHTEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.235149
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.91499794
• LogD (pH = 7.4): 0.9231675
• Log P: 0.9289232
• 摩尔折射率: 103.6576 cm^3
• 极化性: 39.384262 Å^3
• 极化表面积: 74.24 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: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -3.05
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4