5-oxo-1-(propan-2-yl)-N-{[4-({[3-(trifluoromethyl)phenyl]methyl}amino)quinazolin-2-yl]methyl}pyrrolidine-3-carboxamide

• ChemBase编号: 455180
• 分子式: C25H26F3N5O2
• 平均质量: 485.5014496
• 单一同位素质量: 485.20385976
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1nc(c2c(n1)cccc2)NCc1cc(C(F)(F)F)ccc1)C(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)C)NCc1nc(NCc2cccc(c2)C(F)(F)F)c2c(n1)cccc2
• InChI: InChI=1S/C25H26F3N5O2/c1-15(2)33-14-17(11-22(33)34)24(35)30-13-21-31-20-9-4-3-8-19(20)23(32-21)29-12-16-6-5-7-18(10-16)25(26,27)28/h3-10,15,17H,11-14H2,1-2H3,(H,30,35)(H,29,31,32)
• InChIKey: YKIKINNMPUUSHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-1-(propan-2-yl)-N-{[4-({[3-(trifluoromethyl)phenyl]methyl}amino)quinazolin-2-yl]methyl}pyrrolidine-3-carboxamide
• IUPAC传统名: 1-isopropyl-5-oxo-N-{[4-({[3-(trifluoromethyl)phenyl]methyl}amino)quinazolin-2-yl]methyl}pyrrolidine-3-carboxamide
• 别名: 1-isopropyl-5-oxo-N-[(4-{[3-(trifluoromethyl)benzyl]amino}-2-quinazolinyl)methyl]-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.1225605
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.7164946
• LogD (pH = 7.4): 3.7267964
• Log P: 3.72693
• 摩尔折射率: 127.0862 cm^3
• 极化性: 47.865192 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.49
• LOG S: -6.47
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 6