N-[(4-{[(2-fluorophenyl)methyl]amino}-8-methylquinazolin-2-yl)methyl]ethane-1-sulfonamide

• ChemBase编号: 734036
• 分子式: C19H21FN4O2S
• 平均质量: 388.4590432
• 单一同位素质量: 388.13692515
• SMILES: S(=O)(=O)(NCc1nc(c2c(n1)c(ccc2)C)NCc1c(F)cccc1)CC
• Canonical SMILES: CCS(=O)(=O)NCc1nc(NCc2ccccc2F)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C19H21FN4O2S/c1-3-27(25,26)22-12-17-23-18-13(2)7-6-9-15(18)19(24-17)21-11-14-8-4-5-10-16(14)20/h4-10,22H,3,11-12H2,1-2H3,(H,21,23,24)
• InChIKey: AQJPIUODAGSTLK-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]ethane-1-sulfonamide
• IUPAC传统名: N-[(4-{[(2-fluorophenyl)methyl]amino}-8-methylquinazolin-2-yl)methyl]ethanesulfonamide
• 别名: N-({4-[(2-fluorobenzyl)amino]-8-methyl-2-quinazolinyl}methyl)ethanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.971201
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.5479488
• LogD (pH = 7.4): 3.5574942
• Log P: 3.5587063
• 摩尔折射率: 105.0793 cm^3
• 极化性: 40.870388 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: 3.17
• LOG S: -5.52
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 5