4-[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]-2-(methylsulfanyl)pyrimidine

• ChemBase编号: 727120
• 分子式: C13H18N6S
• 平均质量: 290.38722
• 单一同位素质量: 290.13136561
• SMILES: n1c(N2CCN(Cc3ncc[nH]3)CC2)ccnc1SC
• Canonical SMILES: CSc1nccc(n1)N1CCN(CC1)Cc1ncc[nH]1
• InChI: InChI=1S/C13H18N6S/c1-20-13-16-3-2-12(17-13)19-8-6-18(7-9-19)10-11-14-4-5-15-11/h2-5H,6-10H2,1H3,(H,14,15)
• InChIKey: KZZJNXYAXXIVIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]-2-(methylsulfanyl)pyrimidine
• IUPAC传统名: 4-[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]-2-(methylsulfanyl)pyrimidine
• 别名: 4-[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]-2-(methylthio)pyrimidine

理论计算性质

JChem

• Acid pKa: 12.618451
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5541147
• LogD (pH = 7.4): 1.5471826
• Log P: 1.5855291
• 摩尔折射率: 83.1138 cm^3
• 极化性: 31.008524 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: 0.63
• LOG S: -0.85
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 4