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

• ChemBase编号: 544199
• 分子式: C19H19ClN6
• 平均质量: 366.84736
• 单一同位素质量: 366.13597232
• SMILES: N1(c2ncc(cc2)Cl)CCN(Cc2cnc(nc2)c2ncccc2)CC1
• Canonical SMILES: Clc1ccc(nc1)N1CCN(CC1)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C19H19ClN6/c20-16-4-5-18(22-13-16)26-9-7-25(8-10-26)14-15-11-23-19(24-12-15)17-3-1-2-6-21-17/h1-6,11-13H,7-10,14H2
• InChIKey: DEZWFLDBGGDNTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8534535
• LogD (pH = 7.4): 3.1460333
• Log P: 3.2637913
• 摩尔折射率: 113.6572 cm^3
• 极化性: 39.63108 Å^3
• 极化表面积: 58.04 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: 5
• 质子供体: 0
• Log P: 2.38
• LOG S: -2.9
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 4