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

• ChemBase编号: 408832
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1CC(N(CC1)c1ccc(cc1)OC)(C)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1(C)C)C(=O)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C20H26N4O4/c1-14-11-23(19(27)21-18(14)26)12-17(25)22-9-10-24(20(2,3)13-22)15-5-7-16(28-4)8-6-15/h5-8,11H,9-10,12-13H2,1-4H3,(H,21,26,27)
• InChIKey: NPLVSOPKKJXZKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-2-oxoethyl}-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-2-oxoethyl}-5-methyl-3H-pyrimidine-2,4-dione
• 别名: 1-{2-[4-(4-methoxyphenyl)-3,3-dimethyl-1-piperazinyl]-2-oxoethyl}-5-methyl-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 10.001406
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1462282
• LogD (pH = 7.4): 1.1587985
• Log P: 1.1600486
• 摩尔折射率: 104.9921 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: 1.25
• LOG S: -3.08
• 极化表面积: 87.64 Å^2
• 可自由旋转的化学键: 4