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

• ChemBase编号: 389943
• 分子式: C23H25FN6O2S
• 平均质量: 468.5470032
• 单一同位素质量: 468.17437329
• SMILES: c1(S(=O)(=O)NCc2nc(c3c(n2)c(ccc3)C)NCc2c(F)cccc2)c(nn(c1C)C)C
• Canonical SMILES: Fc1ccccc1CNc1nc(CNS(=O)(=O)c2c(C)nn(c2C)C)nc2c1cccc2C
• InChI: InChI=1S/C23H25FN6O2S/c1-14-8-7-10-18-21(14)27-20(28-23(18)25-12-17-9-5-6-11-19(17)24)13-26-33(31,32)22-15(2)29-30(4)16(22)3/h5-11,26H,12-13H2,1-4H3,(H,25,27,28)
• InChIKey: FVUHDTJHYKAWIS-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]-1,3,5-trimethyl-1H-pyrazole-4-sulfonamide
• IUPAC传统名: N-[(4-{[(2-fluorophenyl)methyl]amino}-8-methylquinazolin-2-yl)methyl]-1,3,5-trimethylpyrazole-4-sulfonamide
• 别名: N-({4-[(2-fluorobenzyl)amino]-8-methyl-2-quinazolinyl}methyl)-1,3,5-trimethyl-1H-pyrazole-4-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.289105
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.7775693
• LogD (pH = 7.4): 3.783254
• Log P: 3.7884803
• 摩尔折射率: 139.0005 cm^3
• 极化性: 48.860138 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: 3.92
• LOG S: -6.67
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 6