2-[4-(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)piperazin-1-yl]-N-ethylacetamide

• ChemBase编号: 431625
• 分子式: C13H19N5O4
• 平均质量: 309.32106
• 单一同位素质量: 309.14370411
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1CCN(CC(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)C(=O)c1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C13H19N5O4/c1-2-14-11(20)8-17-3-5-18(6-4-17)12(21)9-7-10(19)16-13(22)15-9/h7H,2-6,8H2,1H3,(H,14,20)(H2,15,16,19,22)
• InChIKey: OXKRMENEPDZWBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)piperazin-1-yl]-N-ethylacetamide
• IUPAC传统名: 2-[4-(2,6-dioxo-1,3-dihydropyrimidine-4-carbonyl)piperazin-1-yl]-N-ethylacetamide
• 别名: 2-{4-[(2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinyl)carbonyl]-1-piperazinyl}-N-ethylacetamide

理论计算性质

JChem

• Acid pKa: 8.813899
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.8467462
• LogD (pH = 7.4): -2.5118048
• Log P: -2.4886107
• 摩尔折射率: 78.4924 cm^3
• 极化性: 29.488352 Å^3
• 极化表面积: 110.85 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: 3
• Log P: -1.46
• LOG S: -1.52
• 极化表面积: 118.37 Å^2
• 可自由旋转的化学键: 4