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

• ChemBase编号: 860641
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(c([nH]c2c1cccc2)C)CC(=O)N1Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: O=C(N1Cc2c(C1)cnc(n2)C(C)(C)C)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C21H24N4O/c1-13-16(15-7-5-6-8-17(15)23-13)9-19(26)25-11-14-10-22-20(21(2,3)4)24-18(14)12-25/h5-8,10,23H,9,11-12H2,1-4H3
• InChIKey: ZIRJRYYEMCWYJW-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-methyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(2-methyl-1H-indol-3-yl)ethanone
• 别名: 2-tert-butyl-6-[(2-methyl-1H-indol-3-yl)acetyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 16.262466
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5738294
• LogD (pH = 7.4): 3.573865
• Log P: 3.5738654
• 摩尔折射率: 102.8535 cm^3
• 极化性: 40.239742 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.63
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3