5-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1-ethyl-1H-indole

• ChemBase编号: 550071
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: N1(C(=O)c2cc3c(n(cc3)CC)cc2)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: CCn1ccc2c1ccc(c2)C(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C21H24N4O/c1-5-24-9-8-14-10-15(6-7-18(14)24)19(26)25-12-16-11-22-20(21(2,3)4)23-17(16)13-25/h6-11H,5,12-13H2,1-4H3
• InChIKey: JRKLSDRKDFFLEC-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]pyrimidine-6-carbonyl}-1-ethyl-1H-indole
• IUPAC传统名: 5-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1-ethylindole
• 别名: 2-tert-butyl-6-[(1-ethyl-1H-indol-5-yl)carbonyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9261878
• LogD (pH = 7.4): 3.9262233
• Log P: 3.9262238
• 摩尔折射率: 103.2977 cm^3
• 极化性: 40.01909 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 1.64
• LOG S: -3.14
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3