[({4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-2-yl}methyl)sulfamoyl]dimethylamine

• ChemBase编号: 660938
• 分子式: C22H28N6O3S
• 平均质量: 456.56112
• 单一同位素质量: 456.19435979
• SMILES: S(=O)(=O)(NCc1nc(c2c(n1)cccc2)N1CCN(c2c(OC)cccc2)CC1)N(C)C
• Canonical SMILES: COc1ccccc1N1CCN(CC1)c1nc(CNS(=O)(=O)N(C)C)nc2c1cccc2
• InChI: InChI=1S/C22H28N6O3S/c1-26(2)32(29,30)23-16-21-24-18-9-5-4-8-17(18)22(25-21)28-14-12-27(13-15-28)19-10-6-7-11-20(19)31-3/h4-11,23H,12-16H2,1-3H3
• InChIKey: QZYGIXDLOXVECP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [({4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-2-yl}methyl)sulfamoyl]dimethylamine
• IUPAC传统名: [({4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-2-yl}methyl)sulfamoyl]dimethylamine
• 别名: N'-({4-[4-(2-methoxyphenyl)-1-piperazinyl]-2-quinazolinyl}methyl)-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.017852
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 2.945645
• LogD (pH = 7.4): 2.9524922
• Log P: 2.9535553
• 摩尔折射率: 126.1514 cm^3
• 极化性: 49.433823 Å^3
• 极化表面积: 90.9 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: 7
• 质子供体: 1
• Log P: 2.92
• LOG S: -6.26
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 4