3-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-5-cyclopropyl-1,2,4-oxadiazole

• ChemBase编号: 387824
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: n1c(N2Cc3c(nc(nc3)C(C)(C)C)C2)noc1C1CC1
• Canonical SMILES: CC(c1ncc2c(n1)CN(C2)c1noc(n1)C1CC1)(C)C
• InChI: InChI=1S/C15H19N5O/c1-15(2,3)13-16-6-10-7-20(8-11(10)17-13)14-18-12(21-19-14)9-4-5-9/h6,9H,4-5,7-8H2,1-3H3
• InChIKey: KQJYYYFEXIFLBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-5-cyclopropyl-1,2,4-oxadiazole
• IUPAC传统名: 3-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-5-cyclopropyl-1,2,4-oxadiazole
• 别名: 2-tert-butyl-6-(5-cyclopropyl-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): 3.50272
• LogD (pH = 7.4): 3.5027566
• Log P: 3.502757
• 摩尔折射率: 80.5247 cm^3
• 极化性: 29.358809 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: -0.36
• LOG S: -2.28
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 3