6-methoxy-N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyrimidin-4-amine

• ChemBase编号: 538766
• 分子式: C12H15N5O3
• 平均质量: 277.2792
• 单一同位素质量: 277.11748937
• SMILES: n1c(onc1CNc1ncnc(c1)OC)C1OCCC1
• Canonical SMILES: COc1ncnc(c1)NCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C12H15N5O3/c1-18-11-5-9(14-7-15-11)13-6-10-16-12(20-17-10)8-3-2-4-19-8/h5,7-8H,2-4,6H2,1H3,(H,13,14,15)
• InChIKey: MLAGYXKUHXPDIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyrimidin-4-amine
• IUPAC传统名: 6-methoxy-N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyrimidin-4-amine
• 别名: 6-methoxy-N-{[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.895305
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.0357783
• LogD (pH = 7.4): 1.1164957
• Log P: 1.1176301
• 摩尔折射率: 72.9261 cm^3
• 极化性: 26.20141 Å^3
• 极化表面积: 95.19 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: 0.2
• LOG S: -2.7
• 极化表面积: 95.19 Å^2
• 可自由旋转的化学键: 5