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

• ChemBase编号: 761839
• 分子式: C23H27N5
• 平均质量: 373.49398
• 单一同位素质量: 373.22664589
• SMILES: c1(ncc(CN2CCN(CCc3ccncc3)CC2)cn1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CN1CCN(CC1)CCc1ccncc1
• InChI: InChI=1S/C23H27N5/c1-19-3-2-4-22(15-19)23-25-16-21(17-26-23)18-28-13-11-27(12-14-28)10-7-20-5-8-24-9-6-20/h2-6,8-9,15-17H,7,10-14,18H2,1H3
• InChIKey: KMYQEZCVLLORMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9090263
• LogD (pH = 7.4): 2.8048732
• Log P: 3.4235654
• 摩尔折射率: 124.9781 cm^3
• 极化性: 44.46283 Å^3
• 极化表面积: 45.15 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: 5
• 质子供体: 0
• Log P: 3.07
• LOG S: -2.24
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 6