2-{1-cyclohexyl-4-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 676519
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: c1(nc(c2c(n1)CCC2)NC)N1CC(N(CC1)C1CCCCC1)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)c1nc(NC)c2c(n1)CCC2
• InChI: InChI=1S/C20H33N5O/c1-21-19-17-8-5-9-18(17)22-20(23-19)24-11-12-25(16(14-24)10-13-26)15-6-3-2-4-7-15/h15-16,26H,2-14H2,1H3,(H,21,22,23)
• InChIKey: SZIREEQQZZVZLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-cyclohexyl-4-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-cyclohexyl-4-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]piperazin-2-yl}ethanol
• 别名: 2-{1-cyclohexyl-4-[4-(methylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921723
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.7970817
• LogD (pH = 7.4): 1.5577818
• Log P: 2.8614173
• 摩尔折射率: 107.9538 cm^3
• 极化性: 40.082203 Å^3
• 极化表面积: 64.52 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: 2
• Log P: 4.5
• LOG S: -4.66
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 5