1-phenyl-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)methanesulfonamide

• ChemBase编号: 427459
• 分子式: C25H26N4O2S
• 平均质量: 446.56454
• 单一同位素质量: 446.17764709
• SMILES: S(=O)(=O)(NCc1nc(c2c(n1)cccc2)NCCCc1ccccc1)Cc1ccccc1
• Canonical SMILES: O=S(=O)(Cc1ccccc1)NCc1nc(NCCCc2ccccc2)c2c(n1)cccc2
• InChI: InChI=1S/C25H26N4O2S/c30-32(31,19-21-12-5-2-6-13-21)27-18-24-28-23-16-8-7-15-22(23)25(29-24)26-17-9-14-20-10-3-1-4-11-20/h1-8,10-13,15-16,27H,9,14,17-19H2,(H,26,28,29)
• InChIKey: FEJGICGFICUJMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)methanesulfonamide
• IUPAC传统名: 1-phenyl-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)methanesulfonamide
• 别名: 1-phenyl-N-({4-[(3-phenylpropyl)amino]-2-quinazolinyl}methyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.233576
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.971646
• LogD (pH = 7.4): 4.9765544
• Log P: 4.9825244
• 摩尔折射率: 129.0417 cm^3
• 极化性: 50.828323 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.71
• LOG S: -6.89
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 9