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

• ChemBase编号: 676971
• 分子式: C15H21N5OS
• 平均质量: 319.42514
• 单一同位素质量: 319.14668132
• SMILES: n1c(onc1C(C)C)C1N(Cc2cnc(nc2)SC)CCC1
• Canonical SMILES: CSc1ncc(cn1)CN1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C15H21N5OS/c1-10(2)13-18-14(21-19-13)12-5-4-6-20(12)9-11-7-16-15(22-3)17-8-11/h7-8,10,12H,4-6,9H2,1-3H3
• InChIKey: CNRILGGJWSNYLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-5-({2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}methyl)pyrimidine
• IUPAC传统名: 5-{[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}-2-(methylsulfanyl)pyrimidine
• 别名: 5-{[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-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): 2.7257466
• LogD (pH = 7.4): 3.1664257
• Log P: 3.1762779
• 摩尔折射率: 89.6377 cm^3
• 极化性: 33.61913 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: 1.08
• LOG S: -1.44
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5