4-{4-[(1-ethenyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}-2-methyl-6-propylpyrimidine

• ChemBase编号: 654816
• 分子式: C18H26N6
• 平均质量: 326.43924
• 单一同位素质量: 326.22189486
• SMILES: c1(nc(nc(c1)CCC)C)N1CCN(Cc2cn(nc2)C=C)CC1
• Canonical SMILES: CCCc1nc(C)nc(c1)N1CCN(CC1)Cc1cnn(c1)C=C
• InChI: InChI=1S/C18H26N6/c1-4-6-17-11-18(21-15(3)20-17)23-9-7-22(8-10-23)13-16-12-19-24(5-2)14-16/h5,11-12,14H,2,4,6-10,13H2,1,3H3
• InChIKey: MMAHKOKTYLCNFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(1-ethenyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}-2-methyl-6-propylpyrimidine
• IUPAC传统名: 4-{4-[(1-ethenylpyrazol-4-yl)methyl]piperazin-1-yl}-2-methyl-6-propylpyrimidine
• 别名: 2-methyl-4-propyl-6-{4-[(1-vinyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4779233
• LogD (pH = 7.4): 2.8444817
• Log P: 3.0459862
• 摩尔折射率: 109.1665 cm^3
• 极化性: 36.805485 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.31
• LOG S: -2.54
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6