N-[(4-{[(2-fluorophenyl)methyl]amino}-8-methylquinazolin-2-yl)methyl]-4-methylthiophene-2-sulfonamide

• ChemBase编号: 777769
• 分子式: C22H21FN4O2S2
• 平均质量: 456.5561432
• 单一同位素质量: 456.10899615
• SMILES: S(=O)(=O)(c1scc(c1)C)NCc1nc(c2c(n1)c(ccc2)C)NCc1c(F)cccc1
• Canonical SMILES: Cc1csc(c1)S(=O)(=O)NCc1nc(NCc2ccccc2F)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C22H21FN4O2S2/c1-14-10-20(30-13-14)31(28,29)25-12-19-26-21-15(2)6-5-8-17(21)22(27-19)24-11-16-7-3-4-9-18(16)23/h3-10,13,25H,11-12H2,1-2H3,(H,24,26,27)
• InChIKey: XQPZHSQDUCQFFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-{[(2-fluorophenyl)methyl]amino}-8-methylquinazolin-2-yl)methyl]-4-methylthiophene-2-sulfonamide
• IUPAC传统名: N-[(4-{[(2-fluorophenyl)methyl]amino}-8-methylquinazolin-2-yl)methyl]-4-methylthiophene-2-sulfonamide
• 别名: N-({4-[(2-fluorobenzyl)amino]-8-methyl-2-quinazolinyl}methyl)-4-methyl-2-thiophenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.795588
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.316395
• LogD (pH = 7.4): 5.311528
• Log P: 5.327287
• 摩尔折射率: 121.6628 cm^3
• 极化性: 47.19326 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.93
• LOG S: -6.95
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 6