N-{[4-({[3-(trifluoromethyl)phenyl]methyl}amino)quinazolin-2-yl]methyl}ethane-1-sulfonamide

• ChemBase编号: 725735
• 分子式: C19H19F3N4O2S
• 平均质量: 424.4399696
• 单一同位素质量: 424.11808153
• SMILES: S(=O)(=O)(NCc1nc(c2c(n1)cccc2)NCc1cc(C(F)(F)F)ccc1)CC
• Canonical SMILES: CCS(=O)(=O)NCc1nc(NCc2cccc(c2)C(F)(F)F)c2c(n1)cccc2
• InChI: InChI=1S/C19H19F3N4O2S/c1-2-29(27,28)24-12-17-25-16-9-4-3-8-15(16)18(26-17)23-11-13-6-5-7-14(10-13)19(20,21)22/h3-10,24H,2,11-12H2,1H3,(H,23,25,26)
• InChIKey: DWMSHRFXRLQDPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-({[3-(trifluoromethyl)phenyl]methyl}amino)quinazolin-2-yl]methyl}ethane-1-sulfonamide
• IUPAC传统名: N-{[4-({[3-(trifluoromethyl)phenyl]methyl}amino)quinazolin-2-yl]methyl}ethanesulfonamide
• 别名: N-[(4-{[3-(trifluoromethyl)benzyl]amino}-2-quinazolinyl)methyl]ethanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.891326
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.7803771
• LogD (pH = 7.4): 3.7888355
• Log P: 3.7902524
• 摩尔折射率: 105.7954 cm^3
• 极化性: 40.473713 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.41
• LOG S: -6.26
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 5