2-(methylsulfanyl)-5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]pyrimidine

• ChemBase编号: 570430
• 分子式: C18H17N5O2S
• 平均质量: 367.42488
• 单一同位素质量: 367.11029581
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)c2cnc(nc2)SC)CCC1
• Canonical SMILES: CSc1ncc(cn1)C(=O)N1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H17N5O2S/c1-26-18-19-10-13(11-20-18)17(24)23-9-5-8-14(23)16-21-15(22-25-16)12-6-3-2-4-7-12/h2-4,6-7,10-11,14H,5,8-9H2,1H3
• InChIKey: CFJHTUMVIYZHGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]pyrimidine
• IUPAC传统名: 2-(methylsulfanyl)-5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]pyrimidine
• 别名: 2-(methylthio)-5-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]carbonyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1508486
• LogD (pH = 7.4): 3.1508515
• Log P: 3.1508515
• 摩尔折射率: 111.5521 cm^3
• 极化性: 37.928665 Å^3
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.84
• LOG S: -3.45
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 4