N-({4-[benzyl(ethyl)amino]quinazolin-2-yl}methyl)-3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide

• ChemBase编号: 823464
• 分子式: C30H30N4O2
• 平均质量: 478.5848
• 单一同位素质量: 478.23687622
• SMILES: c1(nc(nc2c1cccc2)CNC(=O)c1cc(C#CC(O)(C)C)ccc1)N(Cc1ccccc1)CC
• Canonical SMILES: CCN(c1nc(CNC(=O)c2cccc(c2)C#CC(O)(C)C)nc2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C30H30N4O2/c1-4-34(21-23-11-6-5-7-12-23)28-25-15-8-9-16-26(25)32-27(33-28)20-31-29(35)24-14-10-13-22(19-24)17-18-30(2,3)36/h5-16,19,36H,4,20-21H2,1-3H3,(H,31,35)
• InChIKey: XZUQRMYGHHRJAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-[benzyl(ethyl)amino]quinazolin-2-yl}methyl)-3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide
• IUPAC传统名: N-({4-[benzyl(ethyl)amino]quinazolin-2-yl}methyl)-3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide
• 别名: N-({4-[benzyl(ethyl)amino]-2-quinazolinyl}methyl)-3-(3-hydroxy-3-methyl-1-butyn-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.639616
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.732503
• LogD (pH = 7.4): 5.7403464
• Log P: 5.740448
• 摩尔折射率: 142.507 cm^3
• 极化性: 55.321053 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.48
• LOG S: -8.09
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 8