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

• ChemBase编号: 722502
• 分子式: C20H21F3N4O2S
• 平均质量: 438.4665496
• 单一同位素质量: 438.13373159
• SMILES: S(=O)(=O)(NCc1nc(c2c(n1)cccc2)NCc1cc(C(F)(F)F)ccc1)CCC
• Canonical SMILES: CCCS(=O)(=O)NCc1nc(NCc2cccc(c2)C(F)(F)F)c2c(n1)cccc2
• InChI: InChI=1S/C20H21F3N4O2S/c1-2-10-30(28,29)25-13-18-26-17-9-4-3-8-16(17)19(27-18)24-12-14-6-5-7-15(11-14)20(21,22)23/h3-9,11,25H,2,10,12-13H2,1H3,(H,24,26,27)
• InChIKey: AYKUNDJFSKGNSF-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}propane-1-sulfonamide
• IUPAC传统名: N-{[4-({[3-(trifluoromethyl)phenyl]methyl}amino)quinazolin-2-yl]methyl}propane-1-sulfonamide
• 别名: N-[(4-{[3-(trifluoromethyl)benzyl]amino}-2-quinazolinyl)methyl]-1-propanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.68406
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.273572
• LogD (pH = 7.4): 4.281258
• Log P: 4.2834616
• 摩尔折射率: 110.3194 cm^3
• 极化性: 42.300217 Å^3
• 极化表面积: 83.98 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: 5
• 质子供体: 2
• Log P: 3.94
• LOG S: -6.65
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 5