N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(pyridin-3-yl)pyrimidin-2-amine

• ChemBase编号: 420429
• 分子式: C15H16N6O2
• 平均质量: 312.32654
• 单一同位素质量: 312.13347378
• SMILES: n1c(onc1CCOC)CNc1nc(c2cnccc2)ccn1
• Canonical SMILES: COCCc1noc(n1)CNc1nccc(n1)c1cccnc1
• InChI: InChI=1S/C15H16N6O2/c1-22-8-5-13-20-14(23-21-13)10-18-15-17-7-4-12(19-15)11-3-2-6-16-9-11/h2-4,6-7,9H,5,8,10H2,1H3,(H,17,18,19)
• InChIKey: LNEXMQKFXHWXFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(pyridin-3-yl)pyrimidin-2-amine
• IUPAC传统名: N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(pyridin-3-yl)pyrimidin-2-amine
• 别名: N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(3-pyridinyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 12.986243
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.1533293
• LogD (pH = 7.4): 1.1790793
• Log P: 1.1794181
• 摩尔折射率: 85.8023 cm^3
• 极化性: 32.4255 Å^3
• 极化表面积: 98.85 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: 7
• 质子供体: 1
• Log P: 0.39
• LOG S: -1.83
• 极化表面积: 98.85 Å^2
• 可自由旋转的化学键: 7