7-chloro-2-{[(dimethylsulfamoyl)amino]methyl}-N-[(4-fluorophenyl)methyl]quinazolin-4-amine

• ChemBase编号: 751392
• 分子式: C18H19ClFN5O2S
• 平均质量: 423.8921632
• 单一同位素质量: 423.09320177
• SMILES: S(=O)(=O)(NCc1nc(c2c(n1)cc(cc2)Cl)NCc1ccc(F)cc1)N(C)C
• Canonical SMILES: Clc1ccc2c(c1)nc(nc2NCc1ccc(cc1)F)CNS(=O)(=O)N(C)C
• InChI: InChI=1S/C18H19ClFN5O2S/c1-25(2)28(26,27)22-11-17-23-16-9-13(19)5-8-15(16)18(24-17)21-10-12-3-6-14(20)7-4-12/h3-9,22H,10-11H2,1-2H3,(H,21,23,24)
• InChIKey: KCXQPVJSNDIAAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-2-{[(dimethylsulfamoyl)amino]methyl}-N-[(4-fluorophenyl)methyl]quinazolin-4-amine
• IUPAC传统名: 7-chloro-2-{[(dimethylsulfamoyl)amino]methyl}-N-[(4-fluorophenyl)methyl]quinazolin-4-amine
• 别名: N'-({7-chloro-4-[(4-fluorobenzyl)amino]-2-quinazolinyl}methyl)-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.011304
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.1154528
• LogD (pH = 7.4): 3.1162474
• Log P: 3.1172416
• 摩尔折射率: 108.5386 cm^3
• 极化性: 42.540936 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.8
• LOG S: -6.58
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 5