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

• ChemBase编号: 858538
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: N1(C(=O)c2cc3c(c([nH]c3cc2)C)C)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: O=C(c1ccc2c(c1)c(C)c([nH]2)C)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C21H24N4O/c1-12-13(2)23-17-7-6-14(8-16(12)17)19(26)25-10-15-9-22-20(21(3,4)5)24-18(15)11-25/h6-9,23H,10-11H2,1-5H3
• InChIKey: DOSZTTPHPDGHLX-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}-2,3-dimethyl-1H-indole
• IUPAC传统名: 5-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-2,3-dimethyl-1H-indole
• 别名: 2-tert-butyl-6-[(2,3-dimethyl-1H-indol-5-yl)carbonyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 17.121323
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9971488
• LogD (pH = 7.4): 3.997184
• Log P: 3.9971845
• 摩尔折射率: 103.8433 cm^3
• 极化性: 39.941425 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 1.63
• LOG S: -3.13
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2