3-(diethylamino)-N-{[4-({[3-(trifluoromethyl)phenyl]methyl}amino)quinazolin-2-yl]methyl}propanamide

• ChemBase编号: 503714
• 分子式: C24H28F3N5O
• 平均质量: 459.5072296
• 单一同位素质量: 459.2245952
• SMILES: c1(nc(nc2c1cccc2)CNC(=O)CCN(CC)CC)NCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCN(CCC(=O)NCc1nc(NCc2cccc(c2)C(F)(F)F)c2c(n1)cccc2)CC
• InChI: InChI=1S/C24H28F3N5O/c1-3-32(4-2)13-12-22(33)28-16-21-30-20-11-6-5-10-19(20)23(31-21)29-15-17-8-7-9-18(14-17)24(25,26)27/h5-11,14H,3-4,12-13,15-16H2,1-2H3,(H,28,33)(H,29,30,31)
• InChIKey: LGWJVSRIJJVXPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(diethylamino)-N-{[4-({[3-(trifluoromethyl)phenyl]methyl}amino)quinazolin-2-yl]methyl}propanamide
• IUPAC传统名: 3-(diethylamino)-N-{[4-({[3-(trifluoromethyl)phenyl]methyl}amino)quinazolin-2-yl]methyl}propanamide
• 别名: N~3~,N~3~-diethyl-N~1~-[(4-{[3-(trifluoromethyl)benzyl]amino}-2-quinazolinyl)methyl]-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 13.396773
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.93183625
• LogD (pH = 7.4): 2.192608
• Log P: 4.478424
• 摩尔折射率: 124.9476 cm^3
• 极化性: 47.009933 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.61
• LOG S: -5.85
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 7