ethyl 4-(2-cyclopropyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl)piperazine-1-carboxylate

• ChemBase编号: 852995
• 分子式: C15H20N4O4
• 平均质量: 320.3437
• 单一同位素质量: 320.14845514
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1cnc([nH]c1=O)C1CC1
• InChI: InChI=1S/C15H20N4O4/c1-2-23-15(22)19-7-5-18(6-8-19)14(21)11-9-16-12(10-3-4-10)17-13(11)20/h9-10H,2-8H2,1H3,(H,16,17,20)
• InChIKey: YKDSKVSAGUTQKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-cyclopropyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(2-cyclopropyl-4-oxo-3H-pyrimidine-5-carbonyl)piperazine-1-carboxylate
• 别名: ethyl 4-[(2-cyclopropyl-6-oxo-1,6-dihydropyrimidin-5-yl)carbonyl]piperazine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 8.947161
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.45166048
• LogD (pH = 7.4): -0.46226823
• Log P: -0.4515221
• 摩尔折射率: 81.1323 cm^3
• 极化性: 31.096785 Å^3
• 极化表面积: 91.31 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: 1
• Log P: -1.37
• LOG S: -1.68
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 4