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

• ChemBase编号: 790882
• 分子式: C11H12N6O2S
• 平均质量: 292.31698
• 单一同位素质量: 292.07424465
• SMILES: n1c(noc1CNc1c2c(onc2C)ncn1)CSC
• Canonical SMILES: CSCc1noc(n1)CNc1ncnc2c1c(C)no2
• InChI: InChI=1S/C11H12N6O2S/c1-6-9-10(13-5-14-11(9)19-16-6)12-3-8-15-7(4-20-2)17-18-8/h5H,3-4H2,1-2H3,(H,12,13,14)
• InChIKey: GGRHVRHFPZDZBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.249591
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0276219
• LogD (pH = 7.4): 1.0319263
• Log P: 1.0319815
• 摩尔折射率: 77.2037 cm^3
• 极化性: 27.689442 Å^3
• 极化表面积: 102.76 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: 7
• 质子供体: 1
• Log P: 0.3
• LOG S: -1.86
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 5