4-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]pyrimidine

• ChemBase编号: 863950
• 分子式: C16H20N4
• 平均质量: 268.3568
• 单一同位素质量: 268.16879666
• SMILES: N1(CC(N(c2ncncc2)CC1)C)c1c(C)cccc1
• Canonical SMILES: CC1CN(CCN1c1ccncn1)c1ccccc1C
• InChI: InChI=1S/C16H20N4/c1-13-5-3-4-6-15(13)19-9-10-20(14(2)11-19)16-7-8-17-12-18-16/h3-8,12,14H,9-11H2,1-2H3
• InChIKey: HZILPRUARGMCGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]pyrimidine
• IUPAC传统名: 4-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]pyrimidine
• 别名: 4-[2-methyl-4-(2-methylphenyl)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): 3.238593
• LogD (pH = 7.4): 3.4176164
• Log P: 3.420473
• 摩尔折射率: 83.473 cm^3
• 极化性: 30.657051 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.55
• LOG S: -3.55
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 2