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

• ChemBase编号: 830278
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(n(c2c(c1C)cccc2)C)C(=O)N1Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: O=C(c1c(C)c2c(n1C)cccc2)N1Cc2c(C1)nc(nc2)C(C)(C)C
• InChI: InChI=1S/C21H24N4O/c1-13-15-8-6-7-9-17(15)24(5)18(13)19(26)25-11-14-10-22-20(21(2,3)4)23-16(14)12-25/h6-10H,11-12H2,1-5H3
• InChIKey: JJGIRZYRQJFLQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1,3-dimethyl-1H-indole
• IUPAC传统名: 2-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1,3-dimethylindole
• 别名: 2-tert-butyl-6-[(1,3-dimethyl-1H-indol-2-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): 3.951838
• LogD (pH = 7.4): 3.9518735
• Log P: 3.951874
• 摩尔折射率: 103.4678 cm^3
• 极化性: 39.948025 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.77
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2