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

• ChemBase编号: 756523
• 分子式: C16H23N5OS
• 平均质量: 333.45172
• 单一同位素质量: 333.16233138
• SMILES: n1c(noc1C1CCN(Cc2cnc(nc2)SC)CC1)C(C)C
• Canonical SMILES: CSc1ncc(cn1)CN1CCC(CC1)c1onc(n1)C(C)C
• InChI: InChI=1S/C16H23N5OS/c1-11(2)14-19-15(22-20-14)13-4-6-21(7-5-13)10-12-8-17-16(23-3)18-9-12/h8-9,11,13H,4-7,10H2,1-3H3
• InChIKey: WXVGEEAQVLFFCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-5-({4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}methyl)pyrimidine
• IUPAC传统名: 5-{[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}-2-(methylsulfanyl)pyrimidine
• 别名: 5-{[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}-2-(methylthio)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7225672
• LogD (pH = 7.4): 3.0350468
• Log P: 3.1603146
• 摩尔折射率: 94.6487 cm^3
• 极化性: 35.38056 Å^3
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.47
• LOG S: -1.88
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5