N-[(7-chloro-4-{[(4-fluorophenyl)methyl]amino}quinazolin-2-yl)methyl]-1,3,5-trimethyl-1H-pyrazole-4-sulfonamide

• ChemBase编号: 769777
• 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)cc(cc3)Cl)NCc2ccc(F)cc2)c(nn(c1C)C)C
• Canonical SMILES: Fc1ccc(cc1)CNc1nc(CNS(=O)(=O)c2c(C)nn(c2C)C)nc2c1ccc(c2)Cl
• InChI: InChI=1S/C22H22ClFN6O2S/c1-13-21(14(2)30(3)29-13)33(31,32)26-12-20-27-19-10-16(23)6-9-18(19)22(28-20)25-11-15-4-7-17(24)8-5-15/h4-10,26H,11-12H2,1-3H3,(H,25,27,28)
• InChIKey: KQPQLLFBRAAIBM-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]-1,3,5-trimethyl-1H-pyrazole-4-sulfonamide
• IUPAC传统名: N-[(7-chloro-4-{[(4-fluorophenyl)methyl]amino}quinazolin-2-yl)methyl]-1,3,5-trimethylpyrazole-4-sulfonamide
• 别名: N-({7-chloro-4-[(4-fluorobenzyl)amino]-2-quinazolinyl}methyl)-1,3,5-trimethyl-1H-pyrazole-4-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.289104
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.8508873
• LogD (pH = 7.4): 3.8477492
• Log P: 3.8528616
• 摩尔折射率: 138.7641 cm^3
• 极化性: 49.00526 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: 4.17
• LOG S: -7.05
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 6