6-[4-(4-methoxybenzoyl)piperazine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 551996
• 分子式: C17H18N4O5
• 平均质量: 358.34862
• 单一同位素质量: 358.1277197
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1CCN(C(=O)c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)c1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C17H18N4O5/c1-26-12-4-2-11(3-5-12)15(23)20-6-8-21(9-7-20)16(24)13-10-14(22)19-17(25)18-13/h2-5,10H,6-9H2,1H3,(H2,18,19,22,25)
• InChIKey: OLHBNLMEEDLOQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.813625
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.81694686
• LogD (pH = 7.4): -0.8329876
• Log P: -0.8167379
• 摩尔折射率: 92.3452 cm^3
• 极化性: 34.317375 Å^3
• 极化表面积: 108.05 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: 5
• 质子供体: 2
• Log P: -1.07
• LOG S: -2.21
• 极化表面积: 115.57 Å^2
• 可自由旋转的化学键: 3