ethyl 4-(4-propylpyrimidine-5-carbonyl)piperazine-1-carboxylate

• ChemBase编号: 865714
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: C(=O)(c1c(ncnc1)CCC)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1cncnc1CCC
• InChI: InChI=1S/C15H22N4O3/c1-3-5-13-12(10-16-11-17-13)14(20)18-6-8-19(9-7-18)15(21)22-4-2/h10-11H,3-9H2,1-2H3
• InChIKey: VEYCPDQAUSXQBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(4-propylpyrimidine-5-carbonyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(4-propylpyrimidine-5-carbonyl)piperazine-1-carboxylate
• 别名: ethyl 4-[(4-propylpyrimidin-5-yl)carbonyl]piperazine-1-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.67429954
• LogD (pH = 7.4): 0.6743154
• Log P: 0.6743156
• 摩尔折射率: 82.107 cm^3
• 极化性: 30.950079 Å^3
• 极化表面积: 75.63 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: 0
• Log P: -0.13
• LOG S: -2.63
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5