5-ethyl-2-methyl-4-[4-(2-phenylethyl)piperazin-1-yl]pyrimidine

• ChemBase编号: 444780
• 分子式: C19H26N4
• 平均质量: 310.43654
• 单一同位素质量: 310.21574685
• SMILES: c1(nc(ncc1CC)C)N1CCN(CC1)CCc1ccccc1
• Canonical SMILES: CCc1cnc(nc1N1CCN(CC1)CCc1ccccc1)C
• InChI: InChI=1S/C19H26N4/c1-3-18-15-20-16(2)21-19(18)23-13-11-22(12-14-23)10-9-17-7-5-4-6-8-17/h4-8,15H,3,9-14H2,1-2H3
• InChIKey: OJHMKDYYPUWMAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-methyl-4-[4-(2-phenylethyl)piperazin-1-yl]pyrimidine
• IUPAC传统名: 5-ethyl-2-methyl-4-[4-(2-phenylethyl)piperazin-1-yl]pyrimidine
• 别名: 5-ethyl-2-methyl-4-[4-(2-phenylethyl)piperazin-1-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3490052
• LogD (pH = 7.4): 3.4954507
• Log P: 4.1310306
• 摩尔折射率: 97.1487 cm^3
• 极化性: 36.428703 Å^3
• 极化表面积: 32.26 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: 3
• 质子供体: 0
• Log P: 3.27
• LOG S: -3.25
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5