5-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-N-phenylpyrimidin-2-amine

• ChemBase编号: 397427
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: N1(C(=O)c2cnc(nc2)Nc2ccccc2)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: O=C(N1Cc2c(C1)cnc(n2)C(C)(C)C)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C21H22N6O/c1-21(2,3)19-22-11-15-12-27(13-17(15)26-19)18(28)14-9-23-20(24-10-14)25-16-7-5-4-6-8-16/h4-11H,12-13H2,1-3H3,(H,23,24,25)
• InChIKey: GBQJSHZZBKHNQW-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}-N-phenylpyrimidin-2-amine
• IUPAC传统名: 5-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-N-phenylpyrimidin-2-amine
• 别名: 5-[(2-tert-butyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]-N-phenylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 12.8043375
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.174469
• LogD (pH = 7.4): 3.1745076
• Log P: 3.1745098
• 摩尔折射率: 107.6624 cm^3
• 极化性: 40.149273 Å^3
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.49
• LOG S: -2.35
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 4