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

• ChemBase编号: 655602
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: N1(C(=O)Cn2c(ncc2)CC)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: CCc1nccn1CC(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C17H23N5O/c1-5-14-18-6-7-21(14)11-15(23)22-9-12-8-19-16(17(2,3)4)20-13(12)10-22/h6-8H,5,9-11H2,1-4H3
• InChIKey: RHIJJVDPRRTULY-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-(2-ethyl-1H-imidazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(2-ethylimidazol-1-yl)ethanone
• 别名: 2-tert-butyl-6-[(2-ethyl-1H-imidazol-1-yl)acetyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

Provided by Chembridge

• Log P: 0.51
• LOG S: -1.92
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 88.3134 cm^3
• 极化性: 33.685307 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0486683
• LogD (pH = 7.4): 1.933297
• Log P: 2.1128817