N-[2-methoxy-2-(thiophen-2-yl)ethyl]-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase编号: 759180
• 分子式: C14H16N4O2S
• 平均质量: 304.36744
• 单一同位素质量: 304.09939677
• SMILES: c12c(c(nc(n1)C)NCC(c1sccc1)OC)c(no2)C
• Canonical SMILES: COC(c1cccs1)CNc1nc(C)nc2c1c(C)no2
• InChI: InChI=1S/C14H16N4O2S/c1-8-12-13(16-9(2)17-14(12)20-18-8)15-7-10(19-3)11-5-4-6-21-11/h4-6,10H,7H2,1-3H3,(H,15,16,17)
• InChIKey: KJRCYJILZUAAPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-2-(thiophen-2-yl)ethyl]-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-methoxy-2-(thiophen-2-yl)ethyl]-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• 别名: N-[2-methoxy-2-(2-thienyl)ethyl]-3,6-dimethylisoxazolo[5,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.165712
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.42926
• LogD (pH = 7.4): 2.4294243
• Log P: 2.4294262
• 摩尔折射率: 82.384 cm^3
• 极化性: 30.5574 Å^3
• 极化表面积: 73.07 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: 5
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.62
• 极化表面积: 73.07 Å^2
• 可自由旋转的化学键: 5