ethyl 4-[(4-{[1-(4-fluorophenyl)ethyl]amino}quinazolin-2-yl)methyl]piperazine-1-carboxylate

• ChemBase编号: 548417
• 分子式: C24H28FN5O2
• 平均质量: 437.5098232
• 单一同位素质量: 437.22270338
• SMILES: c1(nc(nc2c1cccc2)CN1CCN(C(=O)OCC)CC1)NC(c1ccc(cc1)F)C
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1nc(NC(c2ccc(cc2)F)C)c2c(n1)cccc2
• InChI: InChI=1S/C24H28FN5O2/c1-3-32-24(31)30-14-12-29(13-15-30)16-22-27-21-7-5-4-6-20(21)23(28-22)26-17(2)18-8-10-19(25)11-9-18/h4-11,17H,3,12-16H2,1-2H3,(H,26,27,28)
• InChIKey: DKFXFOXTXDGINH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-{[1-(4-fluorophenyl)ethyl]amino}quinazolin-2-yl)methyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[(4-{[1-(4-fluorophenyl)ethyl]amino}quinazolin-2-yl)methyl]piperazine-1-carboxylate
• 别名: ethyl 4-[(4-{[1-(4-fluorophenyl)ethyl]amino}-2-quinazolinyl)methyl]-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 17.793394
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.337331
• LogD (pH = 7.4): 4.396068
• Log P: 4.3968706
• 摩尔折射率: 123.3025 cm^3
• 极化性: 47.53676 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.79
• LOG S: -5.88
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5