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

• ChemBase编号: 755247
• 分子式: C21H19FN4O2S2
• 平均质量: 442.5295632
• 单一同位素质量: 442.09334609
• SMILES: S(=O)(=O)(c1sccc1)NCc1nc(c2c(n1)c(ccc2)C)NCc1c(F)cccc1
• Canonical SMILES: Fc1ccccc1CNc1nc(CNS(=O)(=O)c2cccs2)nc2c1cccc2C
• InChI: InChI=1S/C21H19FN4O2S2/c1-14-6-4-8-16-20(14)25-18(13-24-30(27,28)19-10-5-11-29-19)26-21(16)23-12-15-7-2-3-9-17(15)22/h2-11,24H,12-13H2,1H3,(H,23,25,26)
• InChIKey: RATPOGRNVJLUFK-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]thiophene-2-sulfonamide
• IUPAC传统名: N-[(4-{[(2-fluorophenyl)methyl]amino}-8-methylquinazolin-2-yl)methyl]thiophene-2-sulfonamide
• 别名: N-({4-[(2-fluorobenzyl)amino]-8-methyl-2-quinazolinyl}methyl)-2-thiophenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.775032
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.816576
• LogD (pH = 7.4): 4.810981
• Log P: 4.8274803
• 摩尔折射率: 116.6216 cm^3
• 极化性: 45.43868 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.43
• LOG S: -6.39
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 6