methyl 2-({dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)-4-(methylsulfanyl)butanoate

• ChemBase编号: 381221
• 分子式: C13H18N4O3S
• 平均质量: 310.37202
• 单一同位素质量: 310.10996146
• SMILES: c12c(nc(nc1NC(C(=O)OC)CCSC)C)oc(n2)C
• Canonical SMILES: CSCCC(C(=O)OC)Nc1nc(C)nc2c1nc(o2)C
• InChI: InChI=1S/C13H18N4O3S/c1-7-14-11(10-12(15-7)20-8(2)16-10)17-9(5-6-21-4)13(18)19-3/h9H,5-6H2,1-4H3,(H,14,15,17)
• InChIKey: OYCJPICSJYDLCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.4136
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5316837
• LogD (pH = 7.4): 1.5316838
• Log P: 1.5316838
• 摩尔折射率: 81.3487 cm^3
• 极化性: 30.98384 Å^3
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.47
• LOG S: -2.72
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 7