7-chloro-2-{[methyl({[4-(trifluoromethyl)phenyl]methyl})amino]methyl}quinazolin-4-amine

• ChemBase编号: 662484
• 分子式: C18H16ClF3N4
• 平均质量: 380.7946496
• 单一同位素质量: 380.10155887
• SMILES: n1c(c2c(nc1CN(Cc1ccc(C(F)(F)F)cc1)C)cc(cc2)Cl)N
• Canonical SMILES: CN(Cc1nc(N)c2c(n1)cc(cc2)Cl)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H16ClF3N4/c1-26(9-11-2-4-12(5-3-11)18(20,21)22)10-16-24-15-8-13(19)6-7-14(15)17(23)25-16/h2-8H,9-10H2,1H3,(H2,23,24,25)
• InChIKey: CBVHBVZEUFLJQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-2-{[methyl({[4-(trifluoromethyl)phenyl]methyl})amino]methyl}quinazolin-4-amine
• IUPAC传统名: 7-chloro-2-{[methyl({[4-(trifluoromethyl)phenyl]methyl})amino]methyl}quinazolin-4-amine
• 别名: 7-chloro-2-({methyl[4-(trifluoromethyl)benzyl]amino}methyl)-4-quinazolinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.138703
• LogD (pH = 7.4): 4.8251586
• Log P: 4.8470845
• 摩尔折射率: 97.2589 cm^3
• 极化性: 36.66936 Å^3
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.29
• LOG S: -4.69
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 4