6-(3-aminophenyl)-N-tert-butyl-2-(trifluoromethyl)quinazolin-4-amine

• ChemBase编号: 5253
• 分子式: C19H19F3N4
• 平均质量: 360.3761696
• 单一同位素质量: 360.15618129
• SMILES: c1c(cccc1c1ccc2c(c1)c(nc(n2)C(F)(F)F)NC(C)(C)C)N
• Canonical SMILES: Nc1cccc(c1)c1ccc2c(c1)c(nc(n2)C(F)(F)F)NC(C)(C)C
• InChI: InChI=1S/C19H19F3N4/c1-18(2,3)26-16-14-10-12(11-5-4-6-13(23)9-11)7-8-15(14)24-17(25-16)19(20,21)22/h4-10H,23H2,1-3H3,(H,24,25,26)
• InChIKey: XQKJVNGGVLHNLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-aminophenyl)-N-tert-butyl-2-(trifluoromethyl)quinazolin-4-amine
• IUPAC传统名: 6-(3-aminophenyl)-N-tert-butyl-2-(trifluoromethyl)quinazolin-4-amine
• 别名: 6-(3-AMINOPHENYL)-N-(TERT-BUTYL)-2-(TRIFLUOROMETHYL)QUINAZOLIN-4-AMINE

登记号

• PubChem SID: 99444083; 160968682
• PubChem CID: 5288016

理论计算性质

JChem

• Acid pKa: 18.541086
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.9697013
• LogD (pH = 7.4): 4.981708
• Log P: 4.981863
• 摩尔折射率: 98.5846 cm^3
• 极化性: 37.53295 Å^3
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 5.03
• LOG S: -5.09
• 溶解度: 2.92e-03 g/l

详细说明

DrugBank - DB07612

Drug information: experimental