N-[(3,4-dimethoxyphenyl)methyl]-2-[(4-ethylpiperazin-1-yl)methyl]-N-methylquinazolin-4-amine

• ChemBase编号: 518180
• 分子式: C25H33N5O2
• 平均质量: 435.56182
• 单一同位素质量: 435.26342532
• SMILES: c1(nc(nc2c1cccc2)CN1CCN(CC1)CC)N(Cc1cc(c(cc1)OC)OC)C
• Canonical SMILES: CCN1CCN(CC1)Cc1nc2ccccc2c(n1)N(Cc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C25H33N5O2/c1-5-29-12-14-30(15-13-29)18-24-26-21-9-7-6-8-20(21)25(27-24)28(2)17-19-10-11-22(31-3)23(16-19)32-4/h6-11,16H,5,12-15,17-18H2,1-4H3
• InChIKey: AMMAYMQOORSZLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-2-[(4-ethylpiperazin-1-yl)methyl]-N-methylquinazolin-4-amine
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-2-[(4-ethylpiperazin-1-yl)methyl]-N-methylquinazolin-4-amine
• 别名: N-(3,4-dimethoxybenzyl)-2-[(4-ethyl-1-piperazinyl)methyl]-N-methyl-4-quinazolinamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.6720316
• LogD (pH = 7.4): 3.454746
• Log P: 4.172647
• 摩尔折射率: 129.9337 cm^3
• 极化性: 50.735588 Å^3
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.24
• LOG S: -2.23
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 5