2-tert-butyl-N-(6-methoxyquinolin-8-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

• ChemBase编号: 389583
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: N1(C(=O)Nc2c3c(cc(c2)OC)cccn3)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: COc1cc(NC(=O)N2Cc3c(C2)cnc(n3)C(C)(C)C)c2c(c1)cccn2
• InChI: InChI=1S/C21H23N5O2/c1-21(2,3)19-23-10-14-11-26(12-17(14)24-19)20(27)25-16-9-15(28-4)8-13-6-5-7-22-18(13)16/h5-10H,11-12H2,1-4H3,(H,25,27)
• InChIKey: PPPLGDDNQCCYDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-N-(6-methoxyquinolin-8-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
• IUPAC传统名: 2-tert-butyl-N-(6-methoxyquinolin-8-yl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
• 别名: 2-tert-butyl-N-(6-methoxyquinolin-8-yl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 11.51523
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4572973
• LogD (pH = 7.4): 3.4616454
• Log P: 3.4617338
• 摩尔折射率: 107.4117 cm^3
• 极化性: 41.673992 Å^3
• 极化表面积: 80.24 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: 5
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.39
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 3