2-cyclohexyl-5-{[3-(pyrimidin-4-yl)piperidin-1-yl]methyl}pyrimidine

• ChemBase编号: 565283
• 分子式: C20H27N5
• 平均质量: 337.46188
• 单一同位素质量: 337.22664589
• SMILES: c1(ncc(CN2CC(c3ncncc3)CCC2)cn1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)c1ncc(cn1)CN1CCCC(C1)c1ccncn1
• InChI: InChI=1S/C20H27N5/c1-2-5-17(6-3-1)20-22-11-16(12-23-20)13-25-10-4-7-18(14-25)19-8-9-21-15-24-19/h8-9,11-12,15,17-18H,1-7,10,13-14H2
• InChIKey: CZGKKMOUVKZHGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-5-{[3-(pyrimidin-4-yl)piperidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-cyclohexyl-5-{[3-(pyrimidin-4-yl)piperidin-1-yl]methyl}pyrimidine
• 别名: 2-cyclohexyl-5-[(3-pyrimidin-4-ylpiperidin-1-yl)methyl]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.740228
• LogD (pH = 7.4): 2.4754112
• Log P: 3.013604
• 摩尔折射率: 99.9896 cm^3
• 极化性: 38.35432 Å^3
• 极化表面积: 54.8 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: 1.49
• LOG S: -1.93
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 4