2-{4-[5-(2-methylphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]piperazin-1-yl}ethan-1-ol

• ChemBase编号: 622865
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: n1c(N2CCN(CC2)CCO)ncc(c1c1ccc(cc1)C)c1c(C)cccc1
• Canonical SMILES: OCCN1CCN(CC1)c1ncc(c(n1)c1ccc(cc1)C)c1ccccc1C
• InChI: InChI=1S/C24H28N4O/c1-18-7-9-20(10-8-18)23-22(21-6-4-3-5-19(21)2)17-25-24(26-23)28-13-11-27(12-14-28)15-16-29/h3-10,17,29H,11-16H2,1-2H3
• InChIKey: PNWAAMVKBCFUJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[5-(2-methylphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]piperazin-1-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[5-(2-methylphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]piperazin-1-yl}ethanol
• 别名: 2-{4-[5-(2-methylphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]piperazin-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.593097
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.937097
• LogD (pH = 7.4): 4.462574
• Log P: 4.7007265
• 摩尔折射率: 119.4221 cm^3
• 极化性: 47.685204 Å^3
• 极化表面积: 52.49 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: 1
• Log P: 3.19
• LOG S: -3.75
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5