2-methyl-4-phenyl-5-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]pyrimidine

• ChemBase编号: 722076
• 分子式: C17H12N6O
• 平均质量: 316.31678
• 单一同位素质量: 316.10725903
• SMILES: n1c(noc1c1c(nc(nc1)C)c1ccccc1)c1nnccc1
• Canonical SMILES: Cc1ncc(c(n1)c1ccccc1)c1onc(n1)c1cccnn1
• InChI: InChI=1S/C17H12N6O/c1-11-18-10-13(15(20-11)12-6-3-2-4-7-12)17-21-16(23-24-17)14-8-5-9-19-22-14/h2-10H,1H3
• InChIKey: OOZGYCHHQXMURK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-phenyl-5-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]pyrimidine
• IUPAC传统名: 2-methyl-4-phenyl-5-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]pyrimidine
• 别名: 3-[5-(2-methyl-4-phenyl-5-pyrimidinyl)-1,2,4-oxadiazol-3-yl]pyridazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.8484278
• LogD (pH = 7.4): 2.8485801
• Log P: 2.8485823
• 摩尔折射率: 110.5741 cm^3
• 极化性: 35.181335 Å^3
• 极化表面积: 90.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.2
• 极化表面积: 90.48 Å^2
• 可自由旋转的化学键: 3