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

• ChemBase编号: 467970
• 分子式: C29H31N5O2
• 平均质量: 481.58874
• 单一同位素质量: 481.24777526
• SMILES: c1(nc(nc2c1cccc2)CNC(=O)c1cc(c(cc1)C)C)N1CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)c1nc(CNC(=O)c2ccc(c(c2)C)C)nc2c1cccc2
• InChI: InChI=1S/C29H31N5O2/c1-20-12-13-22(18-21(20)2)29(35)30-19-27-31-24-9-5-4-8-23(24)28(32-27)34-16-14-33(15-17-34)25-10-6-7-11-26(25)36-3/h4-13,18H,14-17,19H2,1-3H3,(H,30,35)
• InChIKey: AXWAPIHCWFQYAV-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)-3,4-dimethylbenzamide
• IUPAC传统名: N-({4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-2-yl}methyl)-3,4-dimethylbenzamide
• 别名: N-({4-[4-(2-methoxyphenyl)-1-piperazinyl]-2-quinazolinyl}methyl)-3,4-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 15.016164
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 6.0877423
• LogD (pH = 7.4): 6.095998
• Log P: 6.0961037
• 摩尔折射率: 144.7352 cm^3
• 极化性: 54.886562 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.97
• LOG S: -8.41
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5