N-[(7-chloro-4-{[(4-fluorophenyl)methyl]amino}quinazolin-2-yl)methyl]-2-(methylsulfanyl)benzamide

• ChemBase编号: 548089
• 分子式: C24H20ClFN4OS
• 平均质量: 466.9582032
• 单一同位素质量: 466.10303818
• SMILES: c1(nc(nc2c1ccc(c2)Cl)CNC(=O)c1c(SC)cccc1)NCc1ccc(F)cc1
• Canonical SMILES: CSc1ccccc1C(=O)NCc1nc(NCc2ccc(cc2)F)c2c(n1)cc(cc2)Cl
• InChI: InChI=1S/C24H20ClFN4OS/c1-32-21-5-3-2-4-19(21)24(31)28-14-22-29-20-12-16(25)8-11-18(20)23(30-22)27-13-15-6-9-17(26)10-7-15/h2-12H,13-14H2,1H3,(H,28,31)(H,27,29,30)
• InChIKey: TZBUGIMQGJBIGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-chloro-4-{[(4-fluorophenyl)methyl]amino}quinazolin-2-yl)methyl]-2-(methylsulfanyl)benzamide
• IUPAC传统名: N-[(7-chloro-4-{[(4-fluorophenyl)methyl]amino}quinazolin-2-yl)methyl]-2-(methylsulfanyl)benzamide
• 别名: N-({7-chloro-4-[(4-fluorobenzyl)amino]-2-quinazolinyl}methyl)-2-(methylthio)benzamide

理论计算性质

JChem

• Acid pKa: 14.176583
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.9158792
• LogD (pH = 7.4): 5.9177384
• Log P: 5.9177623
• 摩尔折射率: 129.7989 cm^3
• 极化性: 49.29173 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: 4.83
• LOG S: -8.1
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 6