N-({4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-2-yl}methyl)thiophene-3-sulfonamide

• ChemBase编号: 717928
• 分子式: C24H25N5O3S2
• 平均质量: 495.617
• 单一同位素质量: 495.13988169
• SMILES: S(=O)(=O)(c1ccsc1)NCc1nc(c2c(n1)cccc2)N1CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)c1nc(CNS(=O)(=O)c2ccsc2)nc2c1cccc2
• InChI: InChI=1S/C24H25N5O3S2/c1-32-22-9-5-4-8-21(22)28-11-13-29(14-12-28)24-19-6-2-3-7-20(19)26-23(27-24)16-25-34(30,31)18-10-15-33-17-18/h2-10,15,17,25H,11-14,16H2,1H3
• InChIKey: UAVGPZGEPUNHFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-2-yl}methyl)thiophene-3-sulfonamide
• IUPAC传统名: N-({4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-2-yl}methyl)thiophene-3-sulfonamide
• 别名: N-({4-[4-(2-methoxyphenyl)-1-piperazinyl]-2-quinazolinyl}methyl)-3-thiophenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.53285
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 4.7187595
• LogD (pH = 7.4): 4.723685
• Log P: 4.7266965
• 摩尔折射率: 134.8381 cm^3
• 极化性: 52.459267 Å^3
• 极化表面积: 87.66 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: 6
• 质子供体: 1
• Log P: 3.8
• LOG S: -6.27
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 5