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

• ChemBase编号: 736862
• 分子式: C20H23FN4O2S
• 平均质量: 402.4856232
• 单一同位素质量: 402.15257522
• SMILES: S(=O)(=O)(NCc1nc(c2c(n1)c(ccc2)C)NCc1c(F)cccc1)CCC
• Canonical SMILES: CCCS(=O)(=O)NCc1nc(NCc2ccccc2F)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C20H23FN4O2S/c1-3-11-28(26,27)23-13-18-24-19-14(2)7-6-9-16(19)20(25-18)22-12-15-8-4-5-10-17(15)21/h4-10,23H,3,11-13H2,1-2H3,(H,22,24,25)
• InChIKey: CPPMPWZEORJUOR-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]propane-1-sulfonamide
• IUPAC传统名: N-[(4-{[(2-fluorophenyl)methyl]amino}-8-methylquinazolin-2-yl)methyl]propane-1-sulfonamide
• 别名: N-({4-[(2-fluorobenzyl)amino]-8-methyl-2-quinazolinyl}methyl)-1-propanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.761969
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.0411463
• LogD (pH = 7.4): 4.0500407
• Log P: 4.051915
• 摩尔折射率: 109.6033 cm^3
• 极化性: 42.7091 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.7
• LOG S: -5.9
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 5