1-(6-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyridin-3-yl)ethan-1-one

• ChemBase编号: 376437
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: N1(c2ncc(C(=O)C)cc2)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: CC(=O)c1ccc(nc1)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C17H20N4O/c1-11(22)12-5-6-15(18-7-12)21-9-13-8-19-16(17(2,3)4)20-14(13)10-21/h5-8H,9-10H2,1-4H3
• InChIKey: DUWFKVIZZIRVNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-(6-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyridin-3-yl)ethanone
• 别名: 1-[6-(2-tert-butyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)pyridin-3-yl]ethanone

理论计算性质

JChem

• Acid pKa: 16.0641
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9252787
• LogD (pH = 7.4): 3.0375836
• Log P: 3.0392315
• 摩尔折射率: 86.6821 cm^3
• 极化性: 32.34446 Å^3
• 极化表面积: 58.98 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: 4
• 质子供体: 0
• Log P: 1.32
• LOG S: -2.49
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3