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

• ChemBase编号: 662161
• 分子式: C18H19FN4O2S
• 平均质量: 374.4324632
• 单一同位素质量: 374.12127509
• SMILES: S(=O)(=O)(NCc1nc(c2c(n1)c(ccc2)C)NCc1c(F)cccc1)C
• Canonical SMILES: Fc1ccccc1CNc1nc(CNS(=O)(=O)C)nc2c1cccc2C
• InChI: InChI=1S/C18H19FN4O2S/c1-12-6-5-8-14-17(12)22-16(11-21-26(2,24)25)23-18(14)20-10-13-7-3-4-9-15(13)19/h3-9,21H,10-11H2,1-2H3,(H,20,22,23)
• InChIKey: BTRKWBUKVCWOJB-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]methanesulfonamide
• IUPAC传统名: N-[(4-{[(2-fluorophenyl)methyl]amino}-8-methylquinazolin-2-yl)methyl]methanesulfonamide
• 别名: N-({4-[(2-fluorobenzyl)amino]-8-methyl-2-quinazolinyl}methyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.857049
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0841517
• LogD (pH = 7.4): 3.0933852
• Log P: 3.0949209
• 摩尔折射率: 100.2069 cm^3
• 极化性: 39.03236 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.64
• LOG S: -5.18
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 5