4-(2-ethylpyrimidine-5-carbonyl)-1-(4-methoxyphenyl)piperazin-2-one

• ChemBase编号: 548248
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: N1(C(=O)c2cnc(nc2)CC)CC(=O)N(CC1)c1ccc(cc1)OC
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCN(C(=O)C1)c1ccc(cc1)OC
• InChI: InChI=1S/C18H20N4O3/c1-3-16-19-10-13(11-20-16)18(24)21-8-9-22(17(23)12-21)14-4-6-15(25-2)7-5-14/h4-7,10-11H,3,8-9,12H2,1-2H3
• InChIKey: QCEKWVJZARUZKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-ethylpyrimidine-5-carbonyl)-1-(4-methoxyphenyl)piperazin-2-one
• IUPAC传统名: 4-(2-ethylpyrimidine-5-carbonyl)-1-(4-methoxyphenyl)piperazin-2-one
• 别名: 4-[(2-ethyl-5-pyrimidinyl)carbonyl]-1-(4-methoxyphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.297366
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9379335
• LogD (pH = 7.4): 0.93794537
• Log P: 0.9379456
• 摩尔折射率: 92.8174 cm^3
• 极化性: 34.959164 Å^3
• 极化表面积: 75.63 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: 0
• Log P: -0.22
• LOG S: -2.8
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 4