2-(butan-2-ylsulfanyl)-5-{[4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]methyl}pyrimidine

• ChemBase编号: 672174
• 分子式: C16H23N5OS
• 平均质量: 333.45172
• 单一同位素质量: 333.16233138
• SMILES: n1c(noc1)C1CCN(Cc2cnc(nc2)SC(CC)C)CC1
• Canonical SMILES: CCC(Sc1ncc(cn1)CN1CCC(CC1)c1nocn1)C
• InChI: InChI=1S/C16H23N5OS/c1-3-12(2)23-16-17-8-13(9-18-16)10-21-6-4-14(5-7-21)15-19-11-22-20-15/h8-9,11-12,14H,3-7,10H2,1-2H3
• InChIKey: MXKXNESQSTXUKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3083012
• LogD (pH = 7.4): 2.631657
• Log P: 2.7608454
• 摩尔折射率: 94.7964 cm^3
• 极化性: 35.459538 Å^3
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.74
• LOG S: -2.11
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 6