N4-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-6-(propan-2-yl)pyrimidine-2,4-diamine

• ChemBase编号: 557253
• 分子式: C12H18N6OS
• 平均质量: 294.37592
• 单一同位素质量: 294.12628023
• SMILES: n1c(noc1CNc1nc(nc(c1)C(C)C)N)CSC
• Canonical SMILES: CSCc1noc(n1)CNc1cc(nc(n1)N)C(C)C
• InChI: InChI=1S/C12H18N6OS/c1-7(2)8-4-9(17-12(13)15-8)14-5-11-16-10(6-20-3)18-19-11/h4,7H,5-6H2,1-3H3,(H3,13,14,15,17)
• InChIKey: DUBQTZSAXSBHOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-6-(propan-2-yl)pyrimidine-2,4-diamine
• IUPAC传统名: 6-isopropyl-N4-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)pyrimidine-2,4-diamine
• 别名: 6-isopropyl-N~4~-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)pyrimidine-2,4-diamine

理论计算性质

Provided by Chembridge

• LOG S: -1.98
• 极化表面积: 102.75 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 1.89

JChem

• 摩尔折射率: 83.3292 cm^3
• 极化性: 29.600471 Å^3
• 极化表面积: 102.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 16.542841
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.4478563
• LogD (pH = 7.4): 1.6970742
• Log P: 2.1916535