5-ethyl-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)pyrimidin-2-amine

• ChemBase编号: 316225
• 分子式: C11H15N5OS
• 平均质量: 265.3347
• 单一同位素质量: 265.09973113
• SMILES: n1c(noc1CNc1ncc(cn1)CC)CSC
• Canonical SMILES: CSCc1noc(n1)CNc1ncc(cn1)CC
• InChI: InChI=1S/C11H15N5OS/c1-3-8-4-12-11(13-5-8)14-6-10-15-9(7-18-2)16-17-10/h4-5H,3,6-7H2,1-2H3,(H,12,13,14)
• InChIKey: SGEGRNYGCJJPPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)pyrimidin-2-amine
• IUPAC传统名: 5-ethyl-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)pyrimidin-2-amine
• 别名: 5-ethyl-N-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.578671
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8779808
• LogD (pH = 7.4): 1.8796566
• Log P: 1.8796782
• 摩尔折射率: 74.1646 cm^3
• 极化性: 26.616371 Å^3
• 极化表面积: 76.73 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: 5
• 质子供体: 1
• Log P: 1.55
• LOG S: -2.46
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 6