methyl 1-(2-{[benzyl(ethyl)amino]methyl}-6,7-dimethoxyquinazolin-4-yl)piperidine-4-carboxylate

• ChemBase编号: 379504
• 分子式: C27H34N4O4
• 平均质量: 478.58326
• 单一同位素质量: 478.25800559
• SMILES: c1(c2c(nc(n1)CN(Cc1ccccc1)CC)cc(c(c2)OC)OC)N1CCC(C(=O)OC)CC1
• Canonical SMILES: CCN(Cc1nc(N2CCC(CC2)C(=O)OC)c2c(n1)cc(c(c2)OC)OC)Cc1ccccc1
• InChI: InChI=1S/C27H34N4O4/c1-5-30(17-19-9-7-6-8-10-19)18-25-28-22-16-24(34-3)23(33-2)15-21(22)26(29-25)31-13-11-20(12-14-31)27(32)35-4/h6-10,15-16,20H,5,11-14,17-18H2,1-4H3
• InChIKey: FBYGTWTUOXBNPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(2-{[benzyl(ethyl)amino]methyl}-6,7-dimethoxyquinazolin-4-yl)piperidine-4-carboxylate
• IUPAC传统名: methyl 1-(2-{[benzyl(ethyl)amino]methyl}-6,7-dimethoxyquinazolin-4-yl)piperidine-4-carboxylate
• 别名: methyl 1-(2-{[benzyl(ethyl)amino]methyl}-6,7-dimethoxy-4-quinazolinyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.3243518
• LogD (pH = 7.4): 4.4203086
• Log P: 4.4891906
• 摩尔折射率: 137.0346 cm^3
• 极化性: 53.62812 Å^3
• 极化表面积: 77.02 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.59
• LOG S: -4.66
• 极化表面积: 77.02 Å^2
• 可自由旋转的化学键: 6