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

• ChemBase编号: 672955
• 分子式: C17H26N6OS
• 平均质量: 362.49294
• 单一同位素质量: 362.18888048
• SMILES: n1c(noc1C)CN1CCN(Cc2cnc(nc2)SC(CC)C)CC1
• Canonical SMILES: CCC(Sc1ncc(cn1)CN1CCN(CC1)Cc1noc(n1)C)C
• InChI: InChI=1S/C17H26N6OS/c1-4-13(2)25-17-18-9-15(10-19-17)11-22-5-7-23(8-6-22)12-16-20-14(3)24-21-16/h9-10,13H,4-8,11-12H2,1-3H3
• InChIKey: CWVWSTFGBUZZIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5356125
• LogD (pH = 7.4): 2.2671902
• Log P: 2.2922318
• 摩尔折射率: 102.9899 cm^3
• 极化性: 38.82529 Å^3
• 极化表面积: 71.18 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: 7
• 质子供体: 0
• Log P: 1.16
• LOG S: -1.83
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 7