4-(5-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl}thiophen-2-yl)-2-methylbut-3-yn-2-ol

• ChemBase编号: 367420
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: c1(N2CCN(Cc3sc(C#CC(O)(C)C)cc3)CC2)nc(cnc1C)C
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(CC1)Cc1ccc(s1)C#CC(O)(C)C)C
• InChI: InChI=1S/C20H26N4OS/c1-15-13-21-16(2)19(22-15)24-11-9-23(10-12-24)14-18-6-5-17(26-18)7-8-20(3,4)25/h5-6,13,25H,9-12,14H2,1-4H3
• InChIKey: HGEPMXRQWIKTGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl}thiophen-2-yl)-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-(5-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl}thiophen-2-yl)-2-methylbut-3-yn-2-ol
• 别名: 4-(5-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl}-2-thienyl)-2-methylbut-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.649409
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.90577364
• LogD (pH = 7.4): 2.3429637
• Log P: 2.5237021
• 摩尔折射率: 104.5108 cm^3
• 极化性: 40.183628 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: 1.77
• LOG S: -2.4
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5