5-{2-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 755439
• 分子式: C18H20N4O5
• 平均质量: 372.3752
• 单一同位素质量: 372.14336976
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1CCN(C(=O)c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C18H20N4O5/c1-27-14-4-2-12(3-5-14)17(25)22-8-6-21(7-9-22)15(23)10-13-11-19-18(26)20-16(13)24/h2-5,11H,6-10H2,1H3,(H2,19,20,24,26)
• InChIKey: XZPIQCJYUDFHTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoethyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{2-[4-(4-methoxybenzoyl)-1-piperazinyl]-2-oxoethyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.673493
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.92451596
• LogD (pH = 7.4): -0.9267681
• Log P: -0.924487
• 摩尔折射率: 95.6634 cm^3
• 极化性: 36.14266 Å^3
• 极化表面积: 108.05 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: 5
• 质子供体: 2
• Log P: -0.1
• LOG S: -3.14
• 极化表面积: 115.57 Å^2
• 可自由旋转的化学键: 4