2-methyl-5-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-1,3,4-oxadiazole

• ChemBase编号: 735131
• 分子式: C15H13N5O
• 平均质量: 279.29662
• 单一同位素质量: 279.11201006
• SMILES: c1(N2Cc3c(nc(nc3)c3ccccc3)C2)oc(nn1)C
• Canonical SMILES: Cc1nnc(o1)N1Cc2c(C1)nc(nc2)c1ccccc1
• InChI: InChI=1S/C15H13N5O/c1-10-18-19-15(21-10)20-8-12-7-16-14(17-13(12)9-20)11-5-3-2-4-6-11/h2-7H,8-9H2,1H3
• InChIKey: ZTXVHMMYGLNAPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-1,3,4-oxadiazole
• IUPAC传统名: 2-methyl-5-{2-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-1,3,4-oxadiazole
• 别名: 6-(5-methyl-1,3,4-oxadiazol-2-yl)-2-phenyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0572698
• LogD (pH = 7.4): 2.0572875
• Log P: 2.0572877
• 摩尔折射率: 90.0466 cm^3
• 极化性: 29.367514 Å^3
• 极化表面积: 67.94 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 0
• Log P: 0.8
• LOG S: -2.38
• 极化表面积: 67.94 Å^2