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

• ChemBase编号: 651038
• 分子式: C15H16N6OS
• 平均质量: 328.39214
• 单一同位素质量: 328.11063016
• SMILES: n1c(noc1CNc1nc(nc(c1)C)c1cnccc1)CSC
• Canonical SMILES: CSCc1noc(n1)CNc1cc(C)nc(n1)c1cccnc1
• InChI: InChI=1S/C15H16N6OS/c1-10-6-12(17-8-14-19-13(9-23-2)21-22-14)20-15(18-10)11-4-3-5-16-7-11/h3-7H,8-9H2,1-2H3,(H,17,18,20)
• InChIKey: ZWCFGYPMNCQIOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2-(pyridin-3-yl)pyrimidin-4-amine
• IUPAC传统名: 6-methyl-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2-(pyridin-3-yl)pyrimidin-4-amine
• 别名: 6-methyl-N-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2-pyridin-3-ylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.406502
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8351935
• LogD (pH = 7.4): 2.317838
• Log P: 2.3293457
• 摩尔折射率: 102.7356 cm^3
• 极化性: 34.117622 Å^3
• 极化表面积: 89.62 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: 6
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.65
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 6