2-(methylsulfanyl)-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)benzamide

• ChemBase编号: 450815
• 分子式: C26H26N4OS
• 平均质量: 442.57584
• 单一同位素质量: 442.18273247
• SMILES: n1c(c2c(nc1CNC(=O)c1c(SC)cccc1)cccc2)NCCCc1ccccc1
• Canonical SMILES: CSc1ccccc1C(=O)NCc1nc(NCCCc2ccccc2)c2c(n1)cccc2
• InChI: InChI=1S/C26H26N4OS/c1-32-23-16-8-6-14-21(23)26(31)28-18-24-29-22-15-7-5-13-20(22)25(30-24)27-17-9-12-19-10-3-2-4-11-19/h2-8,10-11,13-16H,9,12,17-18H2,1H3,(H,28,31)(H,27,29,30)
• InChIKey: WXZYOMCGKHZBTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.178649
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.889772
• LogD (pH = 7.4): 5.900997
• Log P: 5.901142
• 摩尔折射率: 134.1337 cm^3
• 极化性: 51.427902 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.97
• LOG S: -7.79
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 8