2-{4-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetyl]piperazin-1-yl}-N-ethylacetamide

• ChemBase编号: 752888
• 分子式: C14H21N5O4
• 平均质量: 323.34764
• 单一同位素质量: 323.15935418
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1CCN(CC(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)C(=O)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C14H21N5O4/c1-2-15-11(20)9-18-3-5-19(6-4-18)12(21)7-10-8-16-14(23)17-13(10)22/h8H,2-7,9H2,1H3,(H,15,20)(H2,16,17,22,23)
• InChIKey: CBEQEAGRXOFKRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetyl]piperazin-1-yl}-N-ethylacetamide
• IUPAC传统名: 2-{4-[2-(2,4-dioxo-1,3-dihydropyrimidin-5-yl)acetyl]piperazin-1-yl}-N-ethylacetamide
• 别名: 2-{4-[(2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)acetyl]-1-piperazinyl}-N-ethylacetamide

理论计算性质

JChem

• Acid pKa: 9.673538
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.0030386
• LogD (pH = 7.4): -2.6070411
• Log P: -2.5963597
• 摩尔折射率: 81.8106 cm^3
• 极化性: 31.311075 Å^3
• 极化表面积: 110.85 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: 3
• Log P: -0.49
• LOG S: -2.45
• 极化表面积: 118.37 Å^2
• 可自由旋转的化学键: 5