4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-2,6-dimethylpyrimidine

• ChemBase编号: 718827
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(C(=O)N2CCN(c3c(OCC)cccc3)CC2)nc(nc(c1)C)C
• Canonical SMILES: CCOc1ccccc1N1CCN(CC1)C(=O)c1cc(C)nc(n1)C
• InChI: InChI=1S/C19H24N4O2/c1-4-25-18-8-6-5-7-17(18)22-9-11-23(12-10-22)19(24)16-13-14(2)20-15(3)21-16/h5-8,13H,4,9-12H2,1-3H3
• InChIKey: SFZYSPOSPKDJTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-2,6-dimethylpyrimidine
• IUPAC传统名: 4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-2,6-dimethylpyrimidine
• 别名: 4-{[4-(2-ethoxyphenyl)piperazin-1-yl]carbonyl}-2,6-dimethylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3683937
• LogD (pH = 7.4): 2.368712
• Log P: 2.368716
• 摩尔折射率: 98.1984 cm^3
• 极化性: 36.644794 Å^3
• 极化表面积: 58.56 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: 4
• 质子供体: 0
• Log P: 1.44
• LOG S: -2.91
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4