4-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[4-(2-phenylethyl)piperazin-1-yl]pyrimidine

• ChemBase编号: 634011
• 分子式: C21H26N6
• 平均质量: 362.47134
• 单一同位素质量: 362.22189486
• SMILES: c1(c(nn(c1)C)C)c1nc(N2CCN(CC2)CCc2ccccc2)ncc1
• Canonical SMILES: Cn1nc(c(c1)c1ccnc(n1)N1CCN(CC1)CCc1ccccc1)C
• InChI: InChI=1S/C21H26N6/c1-17-19(16-25(2)24-17)20-8-10-22-21(23-20)27-14-12-26(13-15-27)11-9-18-6-4-3-5-7-18/h3-8,10,16H,9,11-15H2,1-2H3
• InChIKey: CMTVIDNFCAQLCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[4-(2-phenylethyl)piperazin-1-yl]pyrimidine
• IUPAC传统名: 4-(1,3-dimethylpyrazol-4-yl)-2-[4-(2-phenylethyl)piperazin-1-yl]pyrimidine
• 别名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[4-(2-phenylethyl)-1-piperazinyl]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.84488285
• LogD (pH = 7.4): 2.6066139
• Log P: 3.2891252
• 摩尔折射率: 120.7737 cm^3
• 极化性: 42.36021 Å^3
• 极化表面积: 50.08 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: 4
• 质子供体: 0
• Log P: 2.12
• LOG S: -2.65
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5