2-(2-methylphenyl)-5-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)pyrimidine

• ChemBase编号: 760926
• 分子式: C23H27N5
• 平均质量: 373.49398
• 单一同位素质量: 373.22664589
• SMILES: c1(ncc(CN2CCN(Cc3ncccc3C)CC2)cn1)c1c(C)cccc1
• Canonical SMILES: Cc1cccnc1CN1CCN(CC1)Cc1cnc(nc1)c1ccccc1C
• InChI: InChI=1S/C23H27N5/c1-18-6-3-4-8-21(18)23-25-14-20(15-26-23)16-27-10-12-28(13-11-27)17-22-19(2)7-5-9-24-22/h3-9,14-15H,10-13,16-17H2,1-2H3
• InChIKey: QZEDOGZBXKWJTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methylphenyl)-5-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)pyrimidine
• IUPAC传统名: 2-(2-methylphenyl)-5-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)pyrimidine
• 别名: 2-(2-methylphenyl)-5-({4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}methyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0141344
• LogD (pH = 7.4): 3.5678813
• Log P: 3.8081832
• 摩尔折射率: 124.7421 cm^3
• 极化性: 44.462463 Å^3
• 极化表面积: 45.15 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: 5
• 质子供体: 0
• Log P: 1.98
• LOG S: -1.31
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5