methyl 4-(4-ethyl-5-methylpyrimidin-2-yl)piperazine-1-carboxylate

• ChemBase编号: 779262
• 分子式: C13H20N4O2
• 平均质量: 264.3235
• 单一同位素质量: 264.1586259
• SMILES: c1(ncc(c(n1)CC)C)N1CCN(C(=O)OC)CC1
• Canonical SMILES: COC(=O)N1CCN(CC1)c1ncc(c(n1)CC)C
• InChI: InChI=1S/C13H20N4O2/c1-4-11-10(2)9-14-12(15-11)16-5-7-17(8-6-16)13(18)19-3/h9H,4-8H2,1-3H3
• InChIKey: PNWPISHJYKWERP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(4-ethyl-5-methylpyrimidin-2-yl)piperazine-1-carboxylate
• IUPAC传统名: methyl 4-(4-ethyl-5-methylpyrimidin-2-yl)piperazine-1-carboxylate
• 别名: methyl 4-(4-ethyl-5-methylpyrimidin-2-yl)piperazine-1-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8668882
• LogD (pH = 7.4): 1.8750921
• Log P: 1.8751978
• 摩尔折射率: 73.3014 cm^3
• 极化性: 27.30362 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.92
• LOG S: -3.24
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3