2-(butylsulfanyl)-5-{[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}pyrimidine

• ChemBase编号: 332370
• 分子式: C16H24N6S
• 平均质量: 332.46696
• 单一同位素质量: 332.1783158
• SMILES: c1(nnc[nH]1)C1CCN(Cc2cnc(nc2)SCCCC)CC1
• Canonical SMILES: CCCCSc1ncc(cn1)CN1CCC(CC1)c1[nH]cnn1
• InChI: InChI=1S/C16H24N6S/c1-2-3-8-23-16-17-9-13(10-18-16)11-22-6-4-14(5-7-22)15-19-12-20-21-15/h9-10,12,14H,2-8,11H2,1H3,(H,19,20,21)
• InChIKey: BEDLSIMYJIKZPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(butylsulfanyl)-5-{[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-(butylsulfanyl)-5-{[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}pyrimidine
• 别名: 2-(butylthio)-5-{[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}pyrimidine

理论计算性质

JChem

• Acid pKa: 10.778779
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.013750198
• LogD (pH = 7.4): 1.5473144
• Log P: 1.8321017
• 摩尔折射率: 97.3006 cm^3
• 极化性: 36.2774 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.68
• LOG S: -2.05
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 7