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

• ChemBase编号: 391498
• 分子式: C13H15N5OS2
• 平均质量: 321.4211
• 单一同位素质量: 321.07180213
• SMILES: c12c(onc2C)ncnc1NCCc1nc(sc1)CSC
• Canonical SMILES: CSCc1scc(n1)CCNc1ncnc2c1c(C)no2
• InChI: InChI=1S/C13H15N5OS2/c1-8-11-12(15-7-16-13(11)19-18-8)14-4-3-9-5-21-10(17-9)6-20-2/h5,7H,3-4,6H2,1-2H3,(H,14,15,16)
• InChIKey: GHMUPSQEKWRUAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.4055
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4325987
• LogD (pH = 7.4): 1.4375529
• Log P: 1.4376165
• 摩尔折射率: 86.4625 cm^3
• 极化性: 32.05183 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: 2.03
• LOG S: -3.84
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 6