4-(4-benzylpiperazin-1-yl)-6-methyl-2-(pyridin-3-yl)pyrimidine

• ChemBase编号: 718298
• 分子式: C21H23N5
• 平均质量: 345.44082
• 单一同位素质量: 345.19534576
• SMILES: n1c(N2CCN(Cc3ccccc3)CC2)cc(nc1c1cnccc1)C
• Canonical SMILES: Cc1cc(nc(n1)c1cccnc1)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C21H23N5/c1-17-14-20(24-21(23-17)19-8-5-9-22-15-19)26-12-10-25(11-13-26)16-18-6-3-2-4-7-18/h2-9,14-15H,10-13,16H2,1H3
• InChIKey: MNOHJJWAHSWMDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-benzylpiperazin-1-yl)-6-methyl-2-(pyridin-3-yl)pyrimidine
• IUPAC传统名: 4-(4-benzylpiperazin-1-yl)-6-methyl-2-(pyridin-3-yl)pyrimidine
• 别名: 4-(4-benzylpiperazin-1-yl)-6-methyl-2-pyridin-3-ylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0822873
• LogD (pH = 7.4): 3.1413593
• Log P: 3.7469852
• 摩尔折射率: 115.9728 cm^3
• 极化性: 40.451946 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.83
• LOG S: -3.12
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4