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

• ChemBase编号: 591485
• 分子式: C18H19N7
• 平均质量: 333.39036
• 单一同位素质量: 333.17019364
• SMILES: c1(N2CCN(Cc3cnc(nc3)c3ncccc3)CC2)ncccn1
• Canonical SMILES: c1cnc(nc1)N1CCN(CC1)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C18H19N7/c1-2-5-19-16(4-1)17-22-12-15(13-23-17)14-24-8-10-25(11-9-24)18-20-6-3-7-21-18/h1-7,12-13H,8-11,14H2
• InChIKey: VUTXJFUXMJZZLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.71557766
• LogD (pH = 7.4): 1.8778796
• Log P: 1.9604266
• 摩尔折射率: 107.3061 cm^3
• 极化性: 36.87457 Å^3
• 极化表面积: 70.93 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: 6
• 质子供体: 0
• Log P: 1.52
• LOG S: -1.92
• 极化表面积: 70.93 Å^2
• 可自由旋转的化学键: 4