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

• ChemBase编号: 420351
• 分子式: C20H26ClN5
• 平均质量: 371.90694
• 单一同位素质量: 371.18767354
• SMILES: N1(c2ncc(cc2)Cl)CCN(Cc2cnc(nc2)C2CCCCC2)CC1
• Canonical SMILES: Clc1ccc(nc1)N1CCN(CC1)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C20H26ClN5/c21-18-6-7-19(22-14-18)26-10-8-25(9-11-26)15-16-12-23-20(24-13-16)17-4-2-1-3-5-17/h6-7,12-14,17H,1-5,8-11,15H2
• InChIKey: WDQPYQXETMCTPI-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-cyclohexylpyrimidine
• IUPAC传统名: 5-{[4-(5-chloropyridin-2-yl)piperazin-1-yl]methyl}-2-cyclohexylpyrimidine
• 别名: 5-{[4-(5-chloropyridin-2-yl)piperazin-1-yl]methyl}-2-cyclohexylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1287432
• LogD (pH = 7.4): 4.1819973
• Log P: 4.2430205
• 摩尔折射率: 106.6016 cm^3
• 极化性: 40.487225 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: 3.15
• LOG S: -3.59
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4