methyl 4-({2-[(3-oxo-4-phenylpiperazin-1-yl)methyl]quinazolin-4-yl}amino)butanoate

• ChemBase编号: 438496
• 分子式: C24H27N5O3
• 平均质量: 433.50288
• 单一同位素质量: 433.21138975
• SMILES: N1(C(=O)CN(Cc2nc(c3c(n2)cccc3)NCCCC(=O)OC)CC1)c1ccccc1
• Canonical SMILES: COC(=O)CCCNc1nc(CN2CCN(C(=O)C2)c2ccccc2)nc2c1cccc2
• InChI: InChI=1S/C24H27N5O3/c1-32-23(31)12-7-13-25-24-19-10-5-6-11-20(19)26-21(27-24)16-28-14-15-29(22(30)17-28)18-8-3-2-4-9-18/h2-6,8-11H,7,12-17H2,1H3,(H,25,26,27)
• InChIKey: BSCKCCHPQSWZSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({2-[(3-oxo-4-phenylpiperazin-1-yl)methyl]quinazolin-4-yl}amino)butanoate
• IUPAC传统名: methyl 4-({2-[(3-oxo-4-phenylpiperazin-1-yl)methyl]quinazolin-4-yl}amino)butanoate
• 别名: methyl 4-({2-[(3-oxo-4-phenyl-1-piperazinyl)methyl]-4-quinazolinyl}amino)butanoate

理论计算性质

JChem

• Acid pKa: 17.529446
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7494993
• LogD (pH = 7.4): 2.7723916
• Log P: 2.772691
• 摩尔折射率: 123.1781 cm^3
• 极化性: 47.951366 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.32
• LOG S: -5.0
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 8