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

• ChemBase编号: 549710
• 分子式: C17H18N4O4
• 平均质量: 342.34922
• 单一同位素质量: 342.13280508
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C17H18N4O4/c1-11-2-4-13(5-3-11)21-7-6-20(10-15(21)23)14(22)8-12-9-18-17(25)19-16(12)24/h2-5,9H,6-8,10H2,1H3,(H2,18,19,24,25)
• InChIKey: DXFYOCJUCXXFSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.673482
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.57678515
• LogD (pH = 7.4): -0.57903755
• Log P: -0.57675636
• 摩尔折射率: 88.7584 cm^3
• 极化性: 33.715305 Å^3
• 极化表面积: 98.82 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: 0.6
• LOG S: -2.21
• 极化表面积: 106.34 Å^2
• 可自由旋转的化学键: 3