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

• ChemBase编号: 610452
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: n1c(N2Cc3c(nc(nc3)CC(C)C)C2)noc1C(C)C
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)c1noc(n1)C(C)C)C
• InChI: InChI=1S/C15H21N5O/c1-9(2)5-13-16-6-11-7-20(8-12(11)17-13)15-18-14(10(3)4)21-19-15/h6,9-10H,5,7-8H2,1-4H3
• InChIKey: PAIGLOHHNGGSKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-5-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-isopropyl-3-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-1,2,4-oxadiazole
• 别名: 2-isobutyl-6-(5-isopropyl-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): 3.574717
• LogD (pH = 7.4): 3.5747848
• Log P: 3.5747857
• 摩尔折射率: 82.401 cm^3
• 极化性: 30.07816 Å^3
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.73
• LOG S: -1.92
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 4