5-{[4-(diphenylmethyl)piperazin-1-yl]methyl}-N,N-dimethylpyrimidin-2-amine

• ChemBase编号: 766343
• 分子式: C24H29N5
• 平均质量: 387.52056
• 单一同位素质量: 387.24229595
• SMILES: c1(ncc(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cn1)N(C)C
• Canonical SMILES: CN(c1ncc(cn1)CN1CCN(CC1)C(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C24H29N5/c1-27(2)24-25-17-20(18-26-24)19-28-13-15-29(16-14-28)23(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-12,17-18,23H,13-16,19H2,1-2H3
• InChIKey: WSCPKENSPLOTGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(diphenylmethyl)piperazin-1-yl]methyl}-N,N-dimethylpyrimidin-2-amine
• IUPAC传统名: 5-{[4-(diphenylmethyl)piperazin-1-yl]methyl}-N,N-dimethylpyrimidin-2-amine
• 别名: 5-{[4-(diphenylmethyl)-1-piperazinyl]methyl}-N,N-dimethyl-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6011521
• LogD (pH = 7.4): 3.3715994
• Log P: 4.133795
• 摩尔折射率: 120.5851 cm^3
• 极化性: 45.962364 Å^3
• 极化表面积: 35.5 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: 2.79
• LOG S: -3.4
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 6