methyl 1-(6,7-dimethoxy-2-{[methyl(oxolan-3-yl)amino]methyl}quinazolin-4-yl)piperidine-4-carboxylate

• ChemBase编号: 517540
• 分子式: C23H32N4O5
• 平均质量: 444.52398
• 单一同位素质量: 444.23727014
• SMILES: c1(c2c(nc(n1)CN(C1CCOC1)C)cc(c(c2)OC)OC)N1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)c1nc(CN(C2COCC2)C)nc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C23H32N4O5/c1-26(16-7-10-32-14-16)13-21-24-18-12-20(30-3)19(29-2)11-17(18)22(25-21)27-8-5-15(6-9-27)23(28)31-4/h11-12,15-16H,5-10,13-14H2,1-4H3
• InChIKey: LXKVDTQIMSWWDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(6,7-dimethoxy-2-{[methyl(oxolan-3-yl)amino]methyl}quinazolin-4-yl)piperidine-4-carboxylate
• IUPAC传统名: methyl 1-(6,7-dimethoxy-2-{[methyl(oxolan-3-yl)amino]methyl}quinazolin-4-yl)piperidine-4-carboxylate
• 别名: methyl 1-(6,7-dimethoxy-2-{[methyl(tetrahydro-3-furanyl)amino]methyl}-4-quinazolinyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 1.4675374
• LogD (pH = 7.4): 2.227557
• Log P: 2.2547398
• 摩尔折射率: 121.2835 cm^3
• 极化性: 47.691765 Å^3
• 极化表面积: 86.25 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: 8
• 质子供体: 0
• Log P: 2.35
• LOG S: -2.33
• 极化表面积: 86.25 Å^2
• 可自由旋转的化学键: 5