2-(dimethyl-1,3-thiazol-5-yl)-N-{[4-({[3-(trifluoromethyl)phenyl]methyl}amino)quinazolin-2-yl]methyl}acetamide

• ChemBase编号: 318602
• 分子式: C24H22F3N5OS
• 平均质量: 485.5245896
• 单一同位素质量: 485.14971601
• SMILES: c1(sc(nc1C)C)CC(=O)NCc1nc(c2c(n1)cccc2)NCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(Cc1sc(nc1C)C)NCc1nc(NCc2cccc(c2)C(F)(F)F)c2c(n1)cccc2
• InChI: InChI=1S/C24H22F3N5OS/c1-14-20(34-15(2)30-14)11-22(33)28-13-21-31-19-9-4-3-8-18(19)23(32-21)29-12-16-6-5-7-17(10-16)24(25,26)27/h3-10H,11-13H2,1-2H3,(H,28,33)(H,29,31,32)
• InChIKey: KXWQHBNAKOEFON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-N-{[4-({[3-(trifluoromethyl)phenyl]methyl}amino)quinazolin-2-yl]methyl}acetamide
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-N-{[4-({[3-(trifluoromethyl)phenyl]methyl}amino)quinazolin-2-yl]methyl}acetamide
• 别名: 2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(4-{[3-(trifluoromethyl)benzyl]amino}-2-quinazolinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.897509
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.6579933
• LogD (pH = 7.4): 4.670174
• Log P: 4.6703324
• 摩尔折射率: 126.0686 cm^3
• 极化性: 47.231453 Å^3
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.08
• LOG S: -8.06
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 7