5-chloro-N-[(4-{[(2-fluorophenyl)methyl]amino}-8-methylquinazolin-2-yl)methyl]-1,3-dimethyl-1H-pyrazole-4-sulfonamide

• ChemBase编号: 818206
• 分子式: C22H22ClFN6O2S
• 平均质量: 488.9654832
• 单一同位素质量: 488.11975087
• SMILES: c1(S(=O)(=O)NCc2nc(c3c(n2)c(ccc3)C)NCc2c(F)cccc2)c(n(nc1C)C)Cl
• Canonical SMILES: Fc1ccccc1CNc1nc(CNS(=O)(=O)c2c(C)nn(c2Cl)C)nc2c1cccc2C
• InChI: InChI=1S/C22H22ClFN6O2S/c1-13-7-6-9-16-19(13)27-18(28-22(16)25-11-15-8-4-5-10-17(15)24)12-26-33(31,32)20-14(2)29-30(3)21(20)23/h4-10,26H,11-12H2,1-3H3,(H,25,27,28)
• InChIKey: VDMNXHSYCXUMOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-[(4-{[(2-fluorophenyl)methyl]amino}-8-methylquinazolin-2-yl)methyl]-1,3-dimethyl-1H-pyrazole-4-sulfonamide
• IUPAC传统名: 5-chloro-N-[(4-{[(2-fluorophenyl)methyl]amino}-8-methylquinazolin-2-yl)methyl]-1,3-dimethylpyrazole-4-sulfonamide
• 别名: 5-chloro-N-({4-[(2-fluorobenzyl)amino]-8-methyl-2-quinazolinyl}methyl)-1,3-dimethyl-1H-pyrazole-4-sulfonamide

理论计算性质

JChem

• Acid pKa: 8.004238
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.8261793
• LogD (pH = 7.4): 3.7507312
• Log P: 3.8381443
• 摩尔折射率: 138.6567 cm^3
• 极化性: 49.06601 Å^3
• 极化表面积: 101.8 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: 7
• 质子供体: 2
• Log P: 4.11
• LOG S: -6.92
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 6