4-[4-(cyclopentylmethyl)piperazin-1-yl]-5,6-dimethylpyrimidine

• ChemBase编号: 386436
• 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(CC2CCCC2)CC1
• Canonical SMILES: Cc1c(C)ncnc1N1CCN(CC1)CC1CCCC1
• InChI: InChI=1S/C16H26N4/c1-13-14(2)17-12-18-16(13)20-9-7-19(8-10-20)11-15-5-3-4-6-15/h12,15H,3-11H2,1-2H3
• InChIKey: KKAPOYWVQVUJRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(cyclopentylmethyl)piperazin-1-yl]-5,6-dimethylpyrimidine
• IUPAC传统名: 4-[4-(cyclopentylmethyl)piperazin-1-yl]-5,6-dimethylpyrimidine
• 别名: 4-[4-(cyclopentylmethyl)piperazin-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): -0.21147211
• LogD (pH = 7.4): 1.7900715
• Log P: 2.9138625
• 摩尔折射率: 84.2912 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.0
• LOG S: -2.76
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3