5-[4-(2-phenoxyethyl)piperazine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 859837
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)N1CCN(CC1)CCOc1ccccc1
• Canonical SMILES: O=C(c1c[nH]c(=O)[nH]c1=O)N1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C17H20N4O4/c22-15-14(12-18-17(24)19-15)16(23)21-8-6-20(7-9-21)10-11-25-13-4-2-1-3-5-13/h1-5,12H,6-11H2,(H2,18,19,22,24)
• InChIKey: OPGSVQAWWPQSBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(2-phenoxyethyl)piperazine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-[4-(2-phenoxyethyl)piperazine-1-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{[4-(2-phenoxyethyl)-1-piperazinyl]carbonyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 8.976398
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4155695
• LogD (pH = 7.4): -0.23696168
• Log P: -0.13646922
• 摩尔折射率: 90.2615 cm^3
• 极化性: 34.77122 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 5
• 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: -3.11
• 极化表面积: 98.5 Å^2
• 可自由旋转的化学键: 5