benzyl 4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2-(tert-butylcarbamoyl)piperazine-1-carboxylate

• ChemBase编号: 127995
• 分子式: C27H34N6O5
• 平均质量: 522.59606
• 单一同位素质量: 522.25906822
• SMILES: COc1cc2c(cc1OC)nc(nc2N)N1CC(C(=O)NC(C)(C)C)N(CC1)C(=O)OCc1ccccc1
• Canonical SMILES: COc1cc2nc(nc(c2cc1OC)N)N1CCN(C(C1)C(=O)NC(C)(C)C)C(=O)OCc1ccccc1
• InChI: InChI=1S/C27H34N6O5/c1-27(2,3)31-24(34)20-15-32(11-12-33(20)26(35)38-16-17-9-7-6-8-10-17)25-29-19-14-22(37-5)21(36-4)13-18(19)23(28)30-25/h6-10,13-14,20H,11-12,15-16H2,1-5H3,(H,31,34)(H2,28,29,30)
• InChIKey: CGWOIDCAGBKOQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2-(tert-butylcarbamoyl)piperazine-1-carboxylate
• IUPAC传统名: benzyl 4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2-(tert-butylcarbamoyl)piperazine-1-carboxylate
• 别名: L-765,314

登记号

• PubChem SID: 162222311
• PubChem CID: 6603904; 10098248
• CHEMBL: 19476
• IUPHAR配体索引: 506
• 维基百科标题: L-765,314

理论计算性质

• Acid pKa: 14.706538
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 1.7414566
• LogD (pH = 7.4): 3.0183098
• Log P: 3.2404923
• 摩尔折射率: 144.0273 cm^3
• 极化性: 55.593033 Å^3
• 极化表面积: 132.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false