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

• ChemBase编号: 759790
• 分子式: C23H17ClF3N5O
• 平均质量: 471.8621896
• 单一同位素质量: 471.10737253
• SMILES: c1(nc(nc2c1cccc2)CNC(=O)c1cc(ncc1)Cl)NCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: Clc1nccc(c1)C(=O)NCc1nc(NCc2cccc(c2)C(F)(F)F)c2c(n1)cccc2
• InChI: InChI=1S/C23H17ClF3N5O/c24-19-11-15(8-9-28-19)22(33)30-13-20-31-18-7-2-1-6-17(18)21(32-20)29-12-14-4-3-5-16(10-14)23(25,26)27/h1-11H,12-13H2,(H,30,33)(H,29,31,32)
• InChIKey: JVAPTPHVQBCNOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{[4-({[3-(trifluoromethyl)phenyl]methyl}amino)quinazolin-2-yl]methyl}pyridine-4-carboxamide
• IUPAC传统名: 2-chloro-N-{[4-({[3-(trifluoromethyl)phenyl]methyl}amino)quinazolin-2-yl]methyl}pyridine-4-carboxamide
• 别名: 2-chloro-N-[(4-{[3-(trifluoromethyl)benzyl]amino}-2-quinazolinyl)methyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.533054
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.0407457
• LogD (pH = 7.4): 5.051029
• Log P: 5.0511622
• 摩尔折射率: 121.7017 cm^3
• 极化性: 44.93207 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.94
• LOG S: -8.24
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 6