5-ethyl-2-(3-phenylpiperazin-1-yl)pyrimidine

• ChemBase编号: 332023
• 分子式: C16H20N4
• 平均质量: 268.3568
• 单一同位素质量: 268.16879666
• SMILES: c1(N2CC(NCC2)c2ccccc2)ncc(cn1)CC
• Canonical SMILES: CCc1cnc(nc1)N1CCNC(C1)c1ccccc1
• InChI: InChI=1S/C16H20N4/c1-2-13-10-18-16(19-11-13)20-9-8-17-15(12-20)14-6-4-3-5-7-14/h3-7,10-11,15,17H,2,8-9,12H2,1H3
• InChIKey: XZKIRMKYTDPOBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-(3-phenylpiperazin-1-yl)pyrimidine
• IUPAC传统名: 5-ethyl-2-(3-phenylpiperazin-1-yl)pyrimidine
• 别名: 5-ethyl-2-(3-phenylpiperazin-1-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2911876
• LogD (pH = 7.4): 1.9853929
• Log P: 3.0428672
• 摩尔折射率: 81.7773 cm^3
• 极化性: 31.05096 Å^3
• 极化表面积: 41.05 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: 3
• 质子供体: 1
• Log P: 3.1
• LOG S: -2.8
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 3