2-(ethylsulfanyl)-5-{[(2S)-2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl}pyrimidine

• ChemBase编号: 554985
• 分子式: C18H20N6OS
• 平均质量: 368.456
• 单一同位素质量: 368.14193029
• SMILES: n1c(onc1c1ccncc1)[C@H]1N(Cc2cnc(nc2)SCC)CCC1
• Canonical SMILES: CCSc1ncc(cn1)CN1CCC[C@H]1c1onc(n1)c1ccncc1
• InChI: InChI=1S/C18H20N6OS/c1-2-26-18-20-10-13(11-21-18)12-24-9-3-4-15(24)17-22-16(23-25-17)14-5-7-19-8-6-14/h5-8,10-11,15H,2-4,9,12H2,1H3/t15-/m0/s1
• InChIKey: UPOYHSBSAXFYIL-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylsulfanyl)-5-{[(2S)-2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-(ethylsulfanyl)-5-{[(2S)-2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl}pyrimidine
• 别名: 2-(ethylthio)-5-{[(2S)-2-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-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): 2.0668657
• LogD (pH = 7.4): 2.809445
• Log P: 2.8352735
• 摩尔折射率: 113.8639 cm^3
• 极化性: 39.388027 Å^3
• 极化表面积: 80.83 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: 7
• 质子供体: 0
• Log P: 1.98
• LOG S: -2.57
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 6