5-{[4-(diphenylmethyl)piperazin-1-yl]methyl}-2-ethylpyrimidine

• ChemBase编号: 453350
• 分子式: C24H28N4
• 平均质量: 372.50592
• 单一同位素质量: 372.23139692
• SMILES: N1(C(c2ccccc2)c2ccccc2)CCN(Cc2cnc(nc2)CC)CC1
• Canonical SMILES: CCc1ncc(cn1)CN1CCN(CC1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H28N4/c1-2-23-25-17-20(18-26-23)19-27-13-15-28(16-14-27)24(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-12,17-18,24H,2,13-16,19H2,1H3
• InChIKey: LVHSNTUDDBFTCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(diphenylmethyl)piperazin-1-yl]methyl}-2-ethylpyrimidine
• IUPAC传统名: 5-{[4-(diphenylmethyl)piperazin-1-yl]methyl}-2-ethylpyrimidine
• 别名: 5-{[4-(diphenylmethyl)-1-piperazinyl]methyl}-2-ethylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9632115
• LogD (pH = 7.4): 3.742807
• Log P: 4.4754076
• 摩尔折射率: 115.4618 cm^3
• 极化性: 44.764565 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.2
• LOG S: -2.79
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6