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

• ChemBase编号: 840864
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: N1(C(=O)COc2cnccc2)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: O=C(N1Cc2c(C1)cnc(n2)C(C)(C)C)COc1cccnc1
• InChI: InChI=1S/C17H20N4O2/c1-17(2,3)16-19-7-12-9-21(10-14(12)20-16)15(22)11-23-13-5-4-6-18-8-13/h4-8H,9-11H2,1-3H3
• InChIKey: USPWYGXRBBGXFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.481037
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6801927
• LogD (pH = 7.4): 1.7454815
• Log P: 1.7463968
• 摩尔折射率: 85.7006 cm^3
• 极化性: 33.04981 Å^3
• 极化表面积: 68.21 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: 0.43
• LOG S: -1.84
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 4