N-[(4-{[(2-fluorophenyl)methyl]amino}-8-methylquinazolin-2-yl)methyl]-3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide

• ChemBase编号: 556712
• 分子式: C29H27FN4O2
• 平均质量: 482.5486832
• 单一同位素质量: 482.21180434
• SMILES: c1(c2c(nc(n1)CNC(=O)c1cc(C#CC(O)(C)C)ccc1)c(ccc2)C)NCc1c(F)cccc1
• Canonical SMILES: O=C(c1cccc(c1)C#CC(O)(C)C)NCc1nc(NCc2ccccc2F)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C29H27FN4O2/c1-19-8-6-12-23-26(19)33-25(34-27(23)31-17-22-10-4-5-13-24(22)30)18-32-28(35)21-11-7-9-20(16-21)14-15-29(2,3)36/h4-13,16,36H,17-18H2,1-3H3,(H,32,35)(H,31,33,34)
• InChIKey: RQEADKASQXKPMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-{[(2-fluorophenyl)methyl]amino}-8-methylquinazolin-2-yl)methyl]-3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide
• IUPAC传统名: N-[(4-{[(2-fluorophenyl)methyl]amino}-8-methylquinazolin-2-yl)methyl]-3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide
• 别名: N-({4-[(2-fluorobenzyl)amino]-8-methyl-2-quinazolinyl}methyl)-3-(3-hydroxy-3-methyl-1-butyn-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.642164
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 5.380338
• LogD (pH = 7.4): 5.3915052
• Log P: 5.3916497
• 摩尔折射率: 138.7812 cm^3
• 极化性: 53.015648 Å^3
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 4.18
• LOG S: -9.12
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 8