4-(4-{[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]methyl}phenyl)-2-methylbut-3-yn-2-ol

• ChemBase编号: 738475
• 分子式: C20H23ClN4O
• 平均质量: 370.87582
• 单一同位素质量: 370.15603906
• SMILES: c1(N2CCN(Cc3ccc(C#CC(O)(C)C)cc3)CC2)ncc(cn1)Cl
• Canonical SMILES: Clc1cnc(nc1)N1CCN(CC1)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C20H23ClN4O/c1-20(2,26)8-7-16-3-5-17(6-4-16)15-24-9-11-25(12-10-24)19-22-13-18(21)14-23-19/h3-6,13-14,26H,9-12,15H2,1-2H3
• InChIKey: SWJMLZIWBDXIAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]methyl}phenyl)-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-(4-{[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]methyl}phenyl)-2-methylbut-3-yn-2-ol
• 别名: 4-(4-{[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]methyl}phenyl)-2-methylbut-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.715974
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6891079
• LogD (pH = 7.4): 3.1933076
• Log P: 3.4158487
• 摩尔折射率: 104.0692 cm^3
• 极化性: 39.880394 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -2.49
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5