4,6-dimethyl-2-(propan-2-yl)-5-{[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methoxy}pyrimidine

• ChemBase编号: 855021
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: c1(nc(on1)COc1c(nc(nc1C)C(C)C)C)c1nccnc1
• Canonical SMILES: Cc1nc(nc(c1OCc1onc(n1)c1cnccn1)C)C(C)C
• InChI: InChI=1S/C16H18N6O2/c1-9(2)15-19-10(3)14(11(4)20-15)23-8-13-21-16(22-24-13)12-7-17-5-6-18-12/h5-7,9H,8H2,1-4H3
• InChIKey: UVNAKMVBEVEILW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-(propan-2-yl)-5-{[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methoxy}pyrimidine
• IUPAC传统名: 2-isopropyl-4,6-dimethyl-5-{[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methoxy}pyrimidine
• 别名: 2-isopropyl-4,6-dimethyl-5-{[3-(2-pyrazinyl)-1,2,4-oxadiazol-5-yl]methoxy}pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.9299915
• LogD (pH = 7.4): 1.9381492
• Log P: 1.9382542
• 摩尔折射率: 97.4753 cm^3
• 极化性: 33.277637 Å^3
• 极化表面积: 99.71 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: 8
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.19
• 极化表面积: 99.71 Å^2
• 可自由旋转的化学键: 5