2-(4-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}piperazin-1-yl)pyrimidine

• ChemBase编号: 668596
• 分子式: C16H18N6S
• 平均质量: 326.41932
• 单一同位素质量: 326.13136561
• SMILES: c1(sc(cc1)CN1CCN(c2ncccn2)CC1)c1n[nH]cc1
• Canonical SMILES: c1cnc(nc1)N1CCN(CC1)Cc1ccc(s1)c1n[nH]cc1
• InChI: InChI=1S/C16H18N6S/c1-5-17-16(18-6-1)22-10-8-21(9-11-22)12-13-2-3-15(23-13)14-4-7-19-20-14/h1-7H,8-12H2,(H,19,20)
• InChIKey: MKUAAQYWCWRBJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}piperazin-1-yl)pyrimidine
• IUPAC传统名: 2-(4-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}piperazin-1-yl)pyrimidine
• 别名: 2-(4-{[5-(1H-pyrazol-3-yl)-2-thienyl]methyl}piperazin-1-yl)pyrimidine

理论计算性质

JChem

• Acid pKa: 14.381211
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.74982876
• LogD (pH = 7.4): 2.348727
• Log P: 2.6550052
• 摩尔折射率: 92.8852 cm^3
• 极化性: 35.700188 Å^3
• 极化表面积: 60.94 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: 1
• Log P: 2.33
• LOG S: -2.56
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 4