2-(3-ethyl-4-methylpiperazin-1-yl)-4-(1-methyl-1H-pyrazol-4-yl)pyrimidine

• ChemBase编号: 865828
• 分子式: C15H22N6
• 平均质量: 286.37538
• 单一同位素质量: 286.19059473
• SMILES: c1(cn(nc1)C)c1nc(N2CC(N(CC2)C)CC)ncc1
• Canonical SMILES: CCC1CN(CCN1C)c1nccc(n1)c1cnn(c1)C
• InChI: InChI=1S/C15H22N6/c1-4-13-11-21(8-7-19(13)2)15-16-6-5-14(18-15)12-9-17-20(3)10-12/h5-6,9-10,13H,4,7-8,11H2,1-3H3
• InChIKey: UOUBWACEMQUPLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-ethyl-4-methylpiperazin-1-yl)-4-(1-methyl-1H-pyrazol-4-yl)pyrimidine
• IUPAC传统名: 2-(3-ethyl-4-methylpiperazin-1-yl)-4-(1-methylpyrazol-4-yl)pyrimidine
• 别名: 2-(3-ethyl-4-methylpiperazin-1-yl)-4-(1-methyl-1H-pyrazol-4-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.3814051
• LogD (pH = 7.4): 1.3826278
• Log P: 2.083718
• 摩尔折射率: 95.7574 cm^3
• 极化性: 32.89955 Å^3
• 极化表面积: 50.08 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: 4
• 质子供体: 0
• Log P: 1.1
• LOG S: -1.22
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3