ethyl 4-[(4-{[(3,4-dimethoxyphenyl)methyl](methyl)amino}quinazolin-2-yl)methyl]piperazine-1-carboxylate

• ChemBase编号: 653796
• 分子式: C26H33N5O4
• 平均质量: 479.57132
• 单一同位素质量: 479.25325456
• SMILES: c1(nc(nc2c1cccc2)CN1CCN(C(=O)OCC)CC1)N(Cc1cc(c(cc1)OC)OC)C
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1nc(N(Cc2ccc(c(c2)OC)OC)C)c2c(n1)cccc2
• InChI: InChI=1S/C26H33N5O4/c1-5-35-26(32)31-14-12-30(13-15-31)18-24-27-21-9-7-6-8-20(21)25(28-24)29(2)17-19-10-11-22(33-3)23(16-19)34-4/h6-11,16H,5,12-15,17-18H2,1-4H3
• InChIKey: ABVGHLSIJDBHAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-{[(3,4-dimethoxyphenyl)methyl](methyl)amino}quinazolin-2-yl)methyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[(4-{[(3,4-dimethoxyphenyl)methyl](methyl)amino}quinazolin-2-yl)methyl]piperazine-1-carboxylate
• 别名: ethyl 4-({4-[(3,4-dimethoxybenzyl)(methyl)amino]-2-quinazolinyl}methyl)-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.038765
• LogD (pH = 7.4): 4.092302
• Log P: 4.093029
• 摩尔折射率: 135.8285 cm^3
• 极化性: 52.923164 Å^3
• 极化表面积: 80.26 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: 7
• 质子供体: 0
• Log P: 4.42
• LOG S: -4.36
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 5