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

• ChemBase编号: 509313
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: N1(Cc2c(nc(nc2)C(C)(C)C)C1)C(=O)CCCC(=O)N
• Canonical SMILES: NC(=O)CCCC(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C15H22N4O2/c1-15(2,3)14-17-7-10-8-19(9-11(10)18-14)13(21)6-4-5-12(16)20/h7H,4-6,8-9H2,1-3H3,(H2,16,20)
• InChIKey: UPLUBIAQPYPTPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-5-oxopentanamide
• IUPAC传统名: 5-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-5-oxopentanamide
• 别名: 5-(2-tert-butyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-5-oxopentanamide

理论计算性质

JChem

• Acid pKa: 15.485951
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.91555095
• LogD (pH = 7.4): 0.9155866
• Log P: 0.915587
• 摩尔折射率: 79.2119 cm^3
• 极化性: 30.423996 Å^3
• 极化表面积: 89.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.85
• LOG S: -1.9
• 极化表面积: 89.18 Å^2
• 可自由旋转的化学键: 5