2-(methylsulfanyl)-N-{[4-({[3-(trifluoromethyl)phenyl]methyl}amino)quinazolin-2-yl]methyl}benzamide

• ChemBase编号: 523446
• 分子式: C25H21F3N4OS
• 平均质量: 482.5206496
• 单一同位素质量: 482.13881697
• SMILES: c1(nc(nc2c1cccc2)CNC(=O)c1c(SC)cccc1)NCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CSc1ccccc1C(=O)NCc1nc(NCc2cccc(c2)C(F)(F)F)c2c(n1)cccc2
• InChI: InChI=1S/C25H21F3N4OS/c1-34-21-12-5-3-10-19(21)24(33)30-15-22-31-20-11-4-2-9-18(20)23(32-22)29-14-16-7-6-8-17(13-16)25(26,27)28/h2-13H,14-15H2,1H3,(H,30,33)(H,29,31,32)
• InChIKey: XOIRYKLQOFNYAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-N-{[4-({[3-(trifluoromethyl)phenyl]methyl}amino)quinazolin-2-yl]methyl}benzamide
• IUPAC传统名: 2-(methylsulfanyl)-N-{[4-({[3-(trifluoromethyl)phenyl]methyl}amino)quinazolin-2-yl]methyl}benzamide
• 别名: 2-(methylthio)-N-[(4-{[3-(trifluoromethyl)benzyl]amino}-2-quinazolinyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.178455
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 6.07451
• LogD (pH = 7.4): 6.0847945
• Log P: 6.084927
• 摩尔折射率: 130.7514 cm^3
• 极化性: 48.696415 Å^3
• 极化表面积: 66.91 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: 3
• 质子供体: 2
• Log P: 4.82
• LOG S: -8.48
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 6