4-(4-cyclohexylpiperazin-1-yl)-5,6-dimethylpyrimidine

• ChemBase编号: 727902
• 分子式: C16H26N4
• 平均质量: 274.40444
• 单一同位素质量: 274.21574685
• SMILES: c1(c(c(ncn1)C)C)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: Cc1c(C)ncnc1N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C16H26N4/c1-13-14(2)17-12-18-16(13)20-10-8-19(9-11-20)15-6-4-3-5-7-15/h12,15H,3-11H2,1-2H3
• InChIKey: COGFNJNMPLOBHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-cyclohexylpiperazin-1-yl)-5,6-dimethylpyrimidine
• IUPAC传统名: 4-(4-cyclohexylpiperazin-1-yl)-5,6-dimethylpyrimidine
• 别名: 4-(4-cyclohexylpiperazin-1-yl)-5,6-dimethylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.09802516
• LogD (pH = 7.4): 1.8933612
• Log P: 3.0434184
• 摩尔折射率: 84.1614 cm^3
• 极化性: 31.689646 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: 3
• 质子供体: 0
• Log P: 3.03
• LOG S: -2.81
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 2