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

• ChemBase编号: 792308
• 分子式: C14H14N6O2
• 平均质量: 298.29996
• 单一同位素质量: 298.11782372
• SMILES: n1c(noc1CNc1nc(ccn1)OCC)c1ncccc1
• Canonical SMILES: CCOc1ccnc(n1)NCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C14H14N6O2/c1-2-21-11-6-8-16-14(19-11)17-9-12-18-13(20-22-12)10-5-3-4-7-15-10/h3-8H,2,9H2,1H3,(H,16,17,19)
• InChIKey: VBMVCAINVOJAKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.658299
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.1253304
• LogD (pH = 7.4): 2.183859
• Log P: 2.1846678
• 摩尔折射率: 91.8253 cm^3
• 极化性: 30.014753 Å^3
• 极化表面积: 98.85 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: 7
• 质子供体: 1
• Log P: 1.69
• LOG S: -2.82
• 极化表面积: 98.85 Å^2
• 可自由旋转的化学键: 6