2-cyclohexyl-5-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}pyrimidine

• ChemBase编号: 461177
• 分子式: C19H26N6
• 平均质量: 338.44994
• 单一同位素质量: 338.22189486
• SMILES: c1(N2CCN(Cc3cnc(nc3)C3CCCCC3)CC2)ncccn1
• Canonical SMILES: C1CCC(CC1)c1ncc(cn1)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H26N6/c1-2-5-17(6-3-1)18-22-13-16(14-23-18)15-24-9-11-25(12-10-24)19-20-7-4-8-21-19/h4,7-8,13-14,17H,1-3,5-6,9-12,15H2
• InChIKey: WSHZPMBNERJYAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-5-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-cyclohexyl-5-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}pyrimidine
• 别名: 2-cyclohexyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9801049
• LogD (pH = 7.4): 2.897372
• Log P: 2.9396558
• 摩尔折射率: 100.2505 cm^3
• 极化性: 37.727947 Å^3
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.29
• LOG S: -2.62
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 4