6-[4-(2-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 857521
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1CC(N(c2c(OC)cccc2)CC1)(C)C
• Canonical SMILES: COc1ccccc1N1CCN(CC1(C)C)C(=O)c1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C18H22N4O4/c1-18(2)11-21(16(24)12-10-15(23)20-17(25)19-12)8-9-22(18)13-6-4-5-7-14(13)26-3/h4-7,10H,8-9,11H2,1-3H3,(H2,19,20,23,25)
• InChIKey: LQFKYDAVSIJBMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(2-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[4-(2-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-{[4-(2-methoxyphenyl)-3,3-dimethyl-1-piperazinyl]carbonyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 8.813566
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.69001853
• LogD (pH = 7.4): 0.67421013
• Log P: 0.6904652
• 摩尔折射率: 96.959 cm^3
• 极化性: 36.230934 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.65
• LOG S: -2.37
• 极化表面积: 98.5 Å^2
• 可自由旋转的化学键: 3