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

• ChemBase编号: 816466
• 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(CC1)c1ccc(cc1)OC)(C)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1(C)C)C(=O)c1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C18H22N4O4/c1-18(2)11-21(16(24)14-10-15(23)20-17(25)19-14)8-9-22(18)12-4-6-13(26-3)7-5-12/h4-7,10H,8-9,11H2,1-3H3,(H2,19,20,23,25)
• InChIKey: FVJNXGCUTIYHOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.813573
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6765059
• LogD (pH = 7.4): 0.67403734
• Log P: 0.6904652
• 摩尔折射率: 96.959 cm^3
• 极化性: 36.22886 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: 0.44
• LOG S: -2.19
• 极化表面积: 98.5 Å^2
• 可自由旋转的化学键: 3