6-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-2,3-dimethyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 510630
• 分子式: C14H17N5O2
• 平均质量: 287.31708
• 单一同位素质量: 287.13822481
• SMILES: c12c(=O)n(c(nc1CN(c1oc(nn1)C1CCC1)C2)C)C
• Canonical SMILES: Cc1nc2CN(Cc2c(=O)n1C)c1nnc(o1)C1CCC1
• InChI: InChI=1S/C14H17N5O2/c1-8-15-11-7-19(6-10(11)13(20)18(8)2)14-17-16-12(21-14)9-4-3-5-9/h9H,3-7H2,1-2H3
• InChIKey: FGBFYCKQRXIXPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-2,3-dimethyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 6-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-2,3-dimethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 6-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-2,3-dimethyl-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.11609612
• LogD (pH = 7.4): 0.11609733
• Log P: 0.116097346
• 摩尔折射率: 78.5448 cm^3
• 极化性: 28.18723 Å^3
• 极化表面积: 74.83 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.27
• LOG S: -2.65
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 2