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

• ChemBase编号: 549021
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CC(N(CC1)c1ccc(cc1)OC)(C)C)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1(C)C)C(=O)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C20H26N4O4/c1-20(2)13-23(9-10-24(20)15-5-7-16(28-4)8-6-15)17(25)11-14-12-21-19(27)22(3)18(14)26/h5-8,12H,9-11,13H2,1-4H3,(H,21,27)
• InChIKey: XTCJPMQOHZMQSN-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}-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-2-oxoethyl}-3-methyl-1H-pyrimidine-2,4-dione
• 别名: 5-{2-[4-(4-methoxyphenyl)-3,3-dimethyl-1-piperazinyl]-2-oxoethyl}-3-methyl-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 10.558022
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7925784
• LogD (pH = 7.4): 0.80591726
• Log P: 0.8063922
• 摩尔折射率: 105.1739 cm^3
• 极化性: 39.89459 Å^3
• 极化表面积: 82.19 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: 1.86
• LOG S: -3.61
• 极化表面积: 87.64 Å^2
• 可自由旋转的化学键: 4