N-[(4-{[(2-fluorophenyl)methyl]amino}-8-methylquinazolin-2-yl)methyl]-2-(thiophen-2-yl)acetamide

• ChemBase编号: 445586
• 分子式: C23H21FN4OS
• 平均质量: 420.5024432
• 单一同位素质量: 420.14201053
• SMILES: c1(c2c(nc(n1)CNC(=O)Cc1sccc1)c(ccc2)C)NCc1c(F)cccc1
• Canonical SMILES: O=C(Cc1cccs1)NCc1nc(NCc2ccccc2F)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C23H21FN4OS/c1-15-6-4-9-18-22(15)27-20(14-25-21(29)12-17-8-5-11-30-17)28-23(18)26-13-16-7-2-3-10-19(16)24/h2-11H,12-14H2,1H3,(H,25,29)(H,26,27,28)
• InChIKey: YMIIWZGTRJOPDO-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]-2-(thiophen-2-yl)acetamide
• IUPAC传统名: N-[(4-{[(2-fluorophenyl)methyl]amino}-8-methylquinazolin-2-yl)methyl]-2-(thiophen-2-yl)acetamide
• 别名: N-({4-[(2-fluorobenzyl)amino]-8-methyl-2-quinazolinyl}methyl)-2-(2-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.565491
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.1720138
• LogD (pH = 7.4): 5.183233
• Log P: 5.1833806
• 摩尔折射率: 118.2177 cm^3
• 极化性: 45.00483 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.2
• LOG S: -6.82
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 7