2,5-dimethyl-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase编号: 506731
• 分子式: C13H16N6OS
• 平均质量: 304.37074
• 单一同位素质量: 304.11063016
• SMILES: c12c(nc(nc2NCc2n(c(nc2)SC)C)C)oc(n1)C
• Canonical SMILES: CSc1ncc(n1C)CNc1nc(C)nc2c1nc(o2)C
• InChI: InChI=1S/C13H16N6OS/c1-7-16-11(10-12(17-7)20-8(2)18-10)14-5-9-6-15-13(21-4)19(9)3/h6H,5H2,1-4H3,(H,14,16,17)
• InChIKey: NWGNESGNIHXWFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: 2,5-dimethyl-N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: 2,5-dimethyl-N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}[1,3]oxazolo[5,4-d]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 14.767696
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7117299
• LogD (pH = 7.4): 1.8073087
• Log P: 1.8086985
• 摩尔折射率: 83.4862 cm^3
• 极化性: 30.994759 Å^3
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.59
• LOG S: -3.61
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 4