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

• ChemBase编号: 400100
• 分子式: C23H18F3N5O
• 平均质量: 437.4171296
• 单一同位素质量: 437.14634488
• SMILES: c1(nc(nc2c1cccc2)CNC(=O)c1cnccc1)NCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(c1cccnc1)NCc1nc(NCc2cccc(c2)C(F)(F)F)c2c(n1)cccc2
• InChI: InChI=1S/C23H18F3N5O/c24-23(25,26)17-7-3-5-15(11-17)12-28-21-18-8-1-2-9-19(18)30-20(31-21)14-29-22(32)16-6-4-10-27-13-16/h1-11,13H,12,14H2,(H,29,32)(H,28,30,31)
• InChIKey: PFHJWLHVUJUELW-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}pyridine-3-carboxamide
• IUPAC传统名: N-{[4-({[3-(trifluoromethyl)phenyl]methyl}amino)quinazolin-2-yl]methyl}pyridine-3-carboxamide
• 别名: N-[(4-{[3-(trifluoromethyl)benzyl]amino}-2-quinazolinyl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.564321
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.178058
• LogD (pH = 7.4): 4.1933765
• Log P: 4.1935744
• 摩尔折射率: 115.8356 cm^3
• 极化性: 42.945515 Å^3
• 极化表面积: 79.8 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: 4
• 质子供体: 2
• Log P: 4.15
• LOG S: -7.29
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 6