1-[4-(4-{[7-chloro-4-(morpholin-4-yl)quinazolin-2-yl]methyl}piperazin-1-yl)phenyl]ethan-1-one

• ChemBase编号: 443489
• 分子式: C25H28ClN5O2
• 平均质量: 465.97512
• 单一同位素质量: 465.19315284
• SMILES: c1(c2c(nc(n1)CN1CCN(c3ccc(C(=O)C)cc3)CC1)cc(cc2)Cl)N1CCOCC1
• Canonical SMILES: Clc1ccc2c(c1)nc(nc2N1CCOCC1)CN1CCN(CC1)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C25H28ClN5O2/c1-18(32)19-2-5-21(6-3-19)30-10-8-29(9-11-30)17-24-27-23-16-20(26)4-7-22(23)25(28-24)31-12-14-33-15-13-31/h2-7,16H,8-15,17H2,1H3
• InChIKey: GHPGXNCEUSNPDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-{[7-chloro-4-(morpholin-4-yl)quinazolin-2-yl]methyl}piperazin-1-yl)phenyl]ethan-1-one
• IUPAC传统名: 1-[4-(4-{[7-chloro-4-(morpholin-4-yl)quinazolin-2-yl]methyl}piperazin-1-yl)phenyl]ethanone
• 别名: 1-[4-(4-{[7-chloro-4-(4-morpholinyl)-2-quinazolinyl]methyl}-1-piperazinyl)phenyl]ethanone

理论计算性质

JChem

• Acid pKa: 16.563435
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.137516
• LogD (pH = 7.4): 4.227191
• Log P: 4.228463
• 摩尔折射率: 132.4267 cm^3
• 极化性: 50.85371 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.29
• LOG S: -4.01
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5