N-[(7-chloro-4-{[(4-fluorophenyl)methyl]amino}quinazolin-2-yl)methyl]propane-2-sulfonamide

• ChemBase编号: 838857
• 分子式: C19H20ClFN4O2S
• 平均质量: 422.9041032
• 单一同位素质量: 422.0979528
• SMILES: S(=O)(=O)(NCc1nc(c2c(n1)cc(cc2)Cl)NCc1ccc(F)cc1)C(C)C
• Canonical SMILES: Clc1ccc2c(c1)nc(nc2NCc1ccc(cc1)F)CNS(=O)(=O)C(C)C
• InChI: InChI=1S/C19H20ClFN4O2S/c1-12(2)28(26,27)23-11-18-24-17-9-14(20)5-8-16(17)19(25-18)22-10-13-3-6-15(21)7-4-13/h3-9,12,23H,10-11H2,1-2H3,(H,22,24,25)
• InChIKey: OLNOZTOHZAJFKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-chloro-4-{[(4-fluorophenyl)methyl]amino}quinazolin-2-yl)methyl]propane-2-sulfonamide
• IUPAC传统名: N-[(7-chloro-4-{[(4-fluorophenyl)methyl]amino}quinazolin-2-yl)methyl]propane-2-sulfonamide
• 别名: N-({7-chloro-4-[(4-fluorobenzyl)amino]-2-quinazolinyl}methyl)-2-propanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.978246
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.14579
• LogD (pH = 7.4): 4.1465125
• Log P: 4.1475835
• 摩尔折射率: 109.3855 cm^3
• 极化性: 42.84578 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: 3.73
• LOG S: -6.17
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 5