ethyl 4-(2-{[cyclohexyl(prop-2-yn-1-yl)amino]methyl}-8-methylquinazolin-4-yl)piperazine-1-carboxylate

• ChemBase编号: 479433
• 分子式: C26H35N5O2
• 平均质量: 449.5884
• 单一同位素质量: 449.27907539
• SMILES: c1(c2c(nc(n1)CN(C1CCCCC1)CC#C)c(ccc2)C)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1nc(CN(C2CCCCC2)CC#C)nc2c1cccc2C
• InChI: InChI=1S/C26H35N5O2/c1-4-14-31(21-11-7-6-8-12-21)19-23-27-24-20(3)10-9-13-22(24)25(28-23)29-15-17-30(18-16-29)26(32)33-5-2/h1,9-10,13,21H,5-8,11-12,14-19H2,2-3H3
• InChIKey: JBTIRSPJNJZJKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-{[cyclohexyl(prop-2-yn-1-yl)amino]methyl}-8-methylquinazolin-4-yl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(2-{[cyclohexyl(prop-2-yn-1-yl)amino]methyl}-8-methylquinazolin-4-yl)piperazine-1-carboxylate
• 别名: ethyl 4-(2-{[cyclohexyl(2-propyn-1-yl)amino]methyl}-8-methyl-4-quinazolinyl)-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9266052
• LogD (pH = 7.4): 5.1102986
• Log P: 5.197857
• 摩尔折射率: 131.9251 cm^3
• 极化性: 51.131084 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.94
• LOG S: -6.21
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6