8-chloro-2-{[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]methyl}quinoline

• ChemBase编号: 835682
• 分子式: C19H20ClN5
• 平均质量: 353.8486
• 单一同位素质量: 353.14072335
• SMILES: c1(N2CCN(Cc3nc4c(Cl)cccc4cc3)CC2)nc(ccn1)C
• Canonical SMILES: Cc1ccnc(n1)N1CCN(CC1)Cc1ccc2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C19H20ClN5/c1-14-7-8-21-19(22-14)25-11-9-24(10-12-25)13-16-6-5-15-3-2-4-17(20)18(15)23-16/h2-8H,9-13H2,1H3
• InChIKey: ZWAOZNZPQMPDQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-2-{[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]methyl}quinoline
• IUPAC传统名: 8-chloro-2-{[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]methyl}quinoline
• 别名: 8-chloro-2-{[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]methyl}quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8832808
• LogD (pH = 7.4): 3.3710864
• Log P: 3.3826995
• 摩尔折射率: 100.555 cm^3
• 极化性: 39.54556 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.76
• LOG S: -3.13
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 3