5-methyl-3-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-1,2,4-oxadiazole

• ChemBase编号: 751401
• 分子式: C13H17N5O
• 平均质量: 259.30698
• 单一同位素质量: 259.14331019
• SMILES: c1(nc(on1)C)N1Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)c1noc(n1)C)C
• InChI: InChI=1S/C13H17N5O/c1-8(2)4-12-14-5-10-6-18(7-11(10)16-12)13-15-9(3)19-17-13/h5,8H,4,6-7H2,1-3H3
• InChIKey: GSPOWTSXODIXPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3890853
• LogD (pH = 7.4): 2.3891532
• Log P: 2.3891542
• 摩尔折射率: 73.1996 cm^3
• 极化性: 26.411104 Å^3
• 极化表面积: 67.94 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: 5
• 质子供体: 0
• Log P: -0.15
• LOG S: -2.27
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 3